[molpro-user] 回复： How to resolve the worring in SOC calculation
Alexander Mitrushchenkov
Alexander.Mitrushchenkov at u-pem.fr
Tue Aug 1 11:51:02 CEST 2017
Hi,
Yes indeed there was a bug showing only for extremely small bases as in
your case. It has been fixed now in master version and eventually will
be backported to production. If you have source code and can recompile
molpro on your own, I can send you the line to be modified.
Best,
Alexander
Le 31/07/2017 à 09:51, der Anbeter des Geistes a écrit :
> This is the full output:
> Primary working directories : /scr/chenh/tmp
> Secondary working directories : /scr/chenh/tmp
> Wavefunction directory : /home/chenh/wfu/
> Main file repository : /scr/chenh/tmp/
>
> SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0
> ARCHNAME : Linux/x86_64
> FC : /opt/intel/compilerpro-12.0.2.137/bin/intel64/ifort
> FCVERSION : 12.0.2
> BLASLIB :
> id : di
>
> Nodes nprocs
> node2 2
> ga_uses_ma=false, calling ma_init with nominal heap.
> GA-space will be limited to 8.0 MW (determined by -G option)
>
> Using customized tuning parameters: mindgm=4; mindgv=4; mindgc=1;
> mindgr=1; noblas=0; minvec=7
> default implementation of scratch files=sf
>
> ***,1MoC-2M1-CAS1-awqz1,CASSCF reading guess from
> 1MoC-2M6-CAS17-awtz1.wfu
> memory,500,m
> file,2,carbon-mrci.wfu,new
> gprint,orbitals,basis,civector;
> gthresh,printci=0.05;
> geometry={angstrom,noorient;
> 1 C 0 0.00000000 0.00000000 0.00000000
> }
> basis={
> c=vdz
> }
> {rhf;
> occ,2,1,1,0,0,0,0,0;
> closed,2,0,0,0,0,0,0,0;
> wf,6,4,2;
> orbital,2100.2;
> }
> {multi;
> start,2100.2;
> occ,2,1,1,0,1,0,0,0;
> closed,1,0,0,0,0,0,0,0;
> wf,6,4,2;
> state,1;
> wf,6,1,0;
> state,3;
> wf,6,6,2;
> state,1;
> wf,6,7,2;
> state,1
> }
> {ci;
> occ,2,1,1,0,1,0,0,0;
> closed,1,0,0,0,0,0,0,0;
> core,1;
> wf,6,4,2;
> state,1;save,6100.2;
> maxiter,400,400;
> maxdav,400,400;
> }
> {ci;
> occ,2,1,1,0,1,0,0,0;
> closed,1,0,0,0,0,0,0,0;
> core,1;
> wf,6,1,0;
> state,3,1,2,3;save,6101.2;
> maxiter,400,400;
> maxdav,400,400;
> }
> {ci;
> occ,2,1,1,0,1,0,0,0;
> closed,1,0,0,0,0,0,0,0;
> core,1;
> wf,6,6,2;
> state,1;save,6102.2;
> maxiter,400,400;
> maxdav,400,400;
> }
> {ci;
> occ,2,1,1,0,1,0,0,0;
> closed,1,0,0,0,0,0,0,0;
> core,1;
> wf,6,7,2;
> state,1;save,6103.2;
> maxiter,400,400;
> maxdav,400,400;
> }
> hlsdiag=[-37.76016,-37.705642,-37.705642,-37.65267,-37.760166,-37.760166]
> {ci;hlsmat,ls,6100.2,6101.2,6102.2,6103.2}
>
> Variables initialized (766), CPU time= 0.01 sec
> Commands initialized (545), CPU time= 0.01 sec, 513 directives.
> Default parameters read. Elapsed time= 0.13 sec
>
> Checking input...
> Passed
> 1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University College Cardiff
> Consultants Limited, 2008
>
> Version 2012.1 linked 30 Aug 2012
> 10:17:55
>
>
> **********************************************************************************************************************************
> LABEL * 1MoC-2M1-CAS1-awqz1,CASSCF reading guess from
> 1MoC-2M6-CAS17-awtz1.wfu
> Linux-2.6.32-279.el6.x86_64/node2(x86_64) 64 bit mpp version
> DATE: 28-Jul-17 TIME: 21:40:24
> **********************************************************************************************************************************
>
> SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0
> **********************************************************************************************************************************
>
> Variable memory set to 500000000 words, buffer space 230000 words
>
>
>
> Permanent file 2 carbon-mrci.wfu assigned. Implementation=df
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 2 1 0.03 500
> VAR
>
> PROGRAMS * TOTAL FILE
> CPU TIMES * 0.11 0.00
> REAL TIME * 0.24 SEC
> DISK USED * 0.07 MB
> **********************************************************************************************************************************
>
>
> THRESHOLDS:
>
> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC
> = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
> ENERGY = 0.00D+00 ETEST = 0.00D+00 EDENS = 0.00D+00
> THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
> ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04
> PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
> OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10
> COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
> THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP
> = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
> THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF
> = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
> THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX
> = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
> THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00
> THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
> THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL
> = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
> THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX
> = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01
>
>
> SETTING BASIS = C=VDZ
>
>
> Recomputing integrals since basis changed
>
>
> Using spherical harmonics
>
> Library entry C S cc-pVDZ selected for orbital group 1
> Library entry C P cc-pVDZ selected for orbital group 1
> Library entry C D cc-pVDZ selected for orbital group 1
>
> 1PROGRAM * SEWARD (Integral evaluation for generally contracted
> gaussian basis sets) Author: Roland Lindh, 1990
>
> Geometry written to block 1 of record 700
>
> Orientation using atomic masses
> Molecule type: Atom
> Symmetry elements: X,Y,Z
> Rotational constants: 0.0000000 0.0000000 0.0000000 GHz
> (calculated with average atomic masses)
>
> Point group D2h
>
>
>
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 C 6.00 0.000000000 0.000000000 0.000000000
>
>
> BASIS DATA
>
> Nr Sym Nuc Type Exponents Contraction coefficients
>
> 1.1 Ag 1 1s 6665.000000 0.000692 -0.000146 0.000000
> 2.1 Ag 1000.000000 0.005329 -0.001154 0.000000
> 3.1 Ag 228.000000 0.027077 -0.005725 0.000000
> 64.710000 0.101718 -0.023312 0.000000
> 21.060000 0.274740 -0.063955 0.000000
> 7.495000 0.448564 -0.149981 0.000000
> 2.797000 0.285074 -0.127262 0.000000
> 0.521500 0.015204 0.544529 0.000000
> 0.159600 -0.003191 0.580496 1.000000
> 4.1 Ag 1 3d0 0.550000 1.000000
> 5.1 Ag 1 3d2+ 0.550000 1.000000
> 1.2 B3u 1 2px 9.439000 0.038109 0.000000
> 2.2 B3u 2.002000 0.209480 0.000000
> 0.545600 0.508557 0.000000
> 0.151700 0.468842 1.000000
> 1.3 B2u 1 2py 9.439000 0.038109 0.000000
> 2.3 B2u 2.002000 0.209480 0.000000
> 0.545600 0.508557 0.000000
> 0.151700 0.468842 1.000000
> 1.4 B1g 1 3d2- 0.550000 1.000000
> 1.5 B1u 1 2pz 9.439000 0.038109 0.000000
> 2.5 B1u 2.002000 0.209480 0.000000
> 0.545600 0.508557 0.000000
> 0.151700 0.468842 1.000000
> 1.6 B2g 1 3d1+ 0.550000 1.000000
> 1.7 B3g 1 3d1- 0.550000 1.000000
>
> NUCLEAR CHARGE: 6
> NUMBER OF PRIMITIVE AOS: 27
> NUMBER OF SYMMETRY AOS: 26
> NUMBER OF CONTRACTIONS: 14 ( 5Ag + 2B3u + 2B2u +
> 1B1g + 2B1u + 1B2g + 1B3g + 0Au )
> NUMBER OF CORE ORBITALS: 1 ( 1Ag + 0B3u + 0B2u +
> 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
> NUMBER OF VALENCE ORBITALS: 4 ( 1Ag + 1B3u + 1B2u +
> 0B1g + 1B1u + 0B2g + 0B3g + 0Au )
>
>
> NUCLEAR REPULSION ENERGY 0.00000000
>
> EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 3
>
> Eigenvalues of metric
>
> 1 0.434E-01 0.100E+01 0.100E+01 0.100E+01 0.196E+01
> 2 0.176E+00 0.182E+01
> 3 0.176E+00 0.182E+01
> 4 0.100E+01
> 5 0.176E+00 0.182E+01
> 6 0.100E+01
> 7 0.100E+01
>
>
> Contracted 2-electron integrals neglected if value below 1.0D-11
> AO integral compression algorithm 1 Integral accuracy 1.0D-11
>
> 0.524 MB (compressed) written to integral file (100.0%)
>
> Node minimum: 0.262 MB, node maximum: 0.262 MB
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 356. BUFFER LENGTH:
> 32768
> NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 356 RECORD LENGTH:
> 524288
>
> Memory used in sort: 0.56 MW
>
> SORT1 READ 1852. AND WROTE 315. INTEGRALS IN 1
> RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC
> SORT2 READ 968. AND WROTE 1083. INTEGRALS IN 2
> RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.00 SEC
>
> Node minimum: 356. Node maximum: 727. integrals
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
> 0.000000
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 18 7.49 500 610 700 900
> 950 970 1000 129 960 1100
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200 1210
> 1080 1600 1650 1700
> T V H0 H01
> AOSYM SMH MOLCAS OPER
>
> 2 5 1.18 500 610 700 1000
> 520
> VAR BASINP GEOM
> BASIS MCVARS
>
> PROGRAMS * TOTAL INT FILE
> CPU TIMES * 0.14 0.02 0.00
> REAL TIME * 0.47 SEC
> DISK USED * 8.47 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
> 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 4+ 2- SPACE SYMMETRY=4 SPIN
> SYMMETRY: Triplet
> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
> MAX. NUMBER OF ITERATIONS: 60
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 1 (STEP)
> LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN)
>
> Number of closed-shell orbitals: 2 ( 2 0 0 0 0 0 0 )
> Number of open-shell orbitals: 2 ( 0 1 1 0 0 0 0 )
>
>
> Orbital guess generated from atomic densities. Full valence
> occupancy: 2 1 1 0 1 0 0 0
>
>
> Molecular orbital dump at record 2100.2
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN.
> DIPOLE MOMENTS DIIS ORB.
> 1 0.000D+00 0.000D+00 -37.65965369 24.416655
> 0.00000 0.00000 0.00000 0 start
> 2 0.000D+00 0.334D-01 -37.68212582 25.420342
> 0.00000 0.00000 0.00000 1 diag,B
> 3 0.120D+00 0.356D-02 -37.68240553 25.523404
> 0.00000 0.00000 0.00000 2 diag,B
> 4 0.109D-01 0.747D-03 -37.68241639 25.528555
> 0.00000 0.00000 0.00000 3 diag,B
> 5 0.326D-02 0.262D-03 -37.68241788 25.529284
> 0.00000 0.00000 0.00000 4 diag,B
> 6 0.199D-02 0.670D-05 -37.68241788 25.529355
> 0.00000 0.00000 0.00000 5 diag,B
> 7 0.944D-05 0.841D-06 -37.68241788 25.529338
> 0.00000 0.00000 0.00000 0 orth
>
> Final alpha occupancy: 2 1 1 0 0 0 0
> Final beta occupancy: 2 0 0 0 0 0 0
>
> !RHF STATE 1.4 Energy -37.682417881444
> Nuclear energy 0.00000000
> One-electron energy -50.44708702
> Two-electron energy 12.76466914
> Virial quotient -0.99999989
> !RHF STATE 1.4 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
> ELECTRON ORBITALS
> =================
>
>
> Orb Occ Energy Couls-En Coefficients
>
> 1 1s 1 1s 1 1s 1 3d0
> 1 3d2+
>
> 1.1 2 -11.3247 -29.2590 1.000000 0.000000 -0.000001
> -0.000439 0.000000
>
> 2.1 2 -0.7039 -4.5465 -0.000002 0.999997 0.000000
> -0.002515 0.000000
>
> 1 2px 1 2px
>
> 1.2 + -0.4302 -3.8769 1.000014 -0.000016
>
> 1 2py 1 2py
>
> 1.3 + -0.4302 -3.8769 1.000014 -0.000016
>
> HOMO 1.2 -0.430222 = -11.7069eV
> LUMO 1.5 0.037183 = 1.0118eV
> LUMO-HOMO 0.467405 = 12.7187eV
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 18 7.49 500 610 700 900
> 950 970 1000 129 960 1100
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200 1210
> 1080 1600 1650 1700
> T V H0 H01
> AOSYM SMH MOLCAS OPER
>
> 2 6 1.24 500 610 700 1000
> 520 2100
> VAR BASINP GEOM
> BASIS MCVARS RHF
>
> PROGRAMS * TOTAL RHF INT FILE
> CPU TIMES * 0.15 0.01 0.02 0.00
> REAL TIME * 0.52 SEC
> DISK USED * 25.97 MB
> SF USED * 0.00 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
> 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J.
> Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
>
>
> Number of closed-shell orbitals: 1 ( 1 0 0 0 0 0 0 0 )
> Number of active orbitals: 4 ( 1 1 1 0 1 0 0 0 )
> Number of external orbitals: 9 ( 3 1 1 1 1 1 1 0 )
>
> State symmetry 1
>
> Number of electrons: 4 Spin symmetry=Triplet Space symmetry=4
> Number of states: 1
> Number of CSFs: 2 (2 determinants, 16 intermediate states)
>
> State symmetry 2
>
> Number of electrons: 4 Spin symmetry=Singlet Space symmetry=1
> Number of states: 3
> Number of CSFs: 6 (6 determinants, 36 intermediate states)
>
> State symmetry 3
>
> Number of electrons: 4 Spin symmetry=Triplet Space symmetry=6
> Number of states: 1
> Number of CSFs: 2 (2 determinants, 16 intermediate states)
>
> State symmetry 4
>
> Number of electrons: 4 Spin symmetry=Triplet Space symmetry=7
> Number of states: 1
> Number of CSFs: 2 (2 determinants, 16 intermediate states)
>
> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL
> (state 1.4)
> *** IN SYMMETRY 1 ORBITAL 1 SYMMETRY CONTAMINATION OF 0.439D-03 HAS
> BEEN REMOVED
> *** IN SYMMETRY 1 ORBITAL 2 SYMMETRY CONTAMINATION OF 0.251D-02 HAS
> BEEN REMOVED
>
> EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 3 2
>
> Wavefunction dump at record 2140.2
>
> Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy)
> 0.10E-02 (step length)
>
> Weight factors for state symmetry 1: 0.16667
> Weight factors for state symmetry 2: 0.16667 0.16667 0.16667
> Weight factors for state symmetry 3: 0.16667
> Weight factors for state symmetry 4: 0.16667
>
> Number of orbital rotations: 10 ( 1 Core/Active 3
> Core/Virtual 0 Active/Active 6 Active/Virtual)
> Total number of variables: 34
>
>
> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE
> GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
>
> 1 15 28 0 -37.64593135 -37.66429825 -0.01836690
> 0.10268096 0.00000007 0.00000000 0.19D+00 0.03
> 2 13 20 0 -37.66377799 -37.66380618 -0.00002818
> 0.00563269 0.00000000 0.00000000 0.63D-02 0.05
> 3 14 20 0 -37.66380621 -37.66380621 0.00000000
> 0.00000966 0.00000000 0.00000000 0.11D-04 0.07
>
> ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.18D-07
>
>
>
> Results for state 1.4
> =====================
>
> !MCSCF STATE 1.4 Energy -37.699470007277
> Nuclear energy 0.00000000
> Kinetic energy 37.66356229
> One electron energy -50.41264222
> Two electron energy 12.71317221
> Virial ratio 2.00095338
>
> !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
>
>
> Results for state 1.1
> =====================
>
> !MCSCF STATE 1.1 Energy -37.641333098126
> Nuclear energy 0.00000000
> Kinetic energy 37.66356229
> One electron energy -50.41264222
> Two electron energy 12.77130912
> Virial ratio 1.99940980
>
> !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
> Results for state 2.1
> =====================
>
> !MCSCF STATE 2.1 Energy -37.641333098124
> Nuclear energy 0.00000000
> Kinetic energy 37.66356229
> One electron energy -50.41264222
> Two electron energy 12.77130912
> Virial ratio 1.99940980
>
> !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
> Results for state 3.1
> =====================
>
> !MCSCF STATE 3.1 Energy -37.601761043804
> Nuclear energy 0.00000000
> Kinetic energy 37.64112681
> One electron energy -50.36983335
> Two electron energy 12.76807230
> Virial ratio 1.99895418
>
> !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
>
>
> Results for state 1.6
> =====================
>
> !MCSCF STATE 1.6 Energy -37.699470007277
> Nuclear energy 0.00000000
> Kinetic energy 37.66356229
> One electron energy -50.41264222
> Two electron energy 12.71317221
> Virial ratio 2.00095338
>
> !MCSCF STATE 1.6 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
>
>
> Results for state 1.7
> =====================
>
> !MCSCF STATE 1.7 Energy -37.699470007277
> Nuclear energy 0.00000000
> Kinetic energy 37.66356229
> One electron energy -50.41264222
> Two electron energy 12.71317221
> Virial ratio 2.00095338
>
> !MCSCF STATE 1.7 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
> State-averaged charge density matrix saved on record 2140.2 (density
> set 1)
>
>
> NATURAL ORBITALS (state averaged)
> =================================
>
> Orb Occ Energy Coefficients
>
> 1 1s 1 1s 1 1s 1 3d0
> 1 3d2+
>
> 1.1 2.00000 -11.329890 0.999887 -0.012579 0.000191
> 0.000000 0.000000
>
> 2.1 1.93913 -0.695728 0.015575 1.015841 -0.016981
> 0.000000 0.000000
>
> 1 2px 1 2px
>
> 1.2 0.68696 -0.060968 0.988165 0.014326
>
> 1 2py 1 2py
>
> 1.3 0.68696 -0.060968 0.988165 0.014326
>
> 1 2pz 1 2pz
>
> 1.5 0.68696 -0.060968 0.988165 0.014326
>
> Natural orbital dump (state averaged) at molpro section 2140.2
> (Orbital set 2)
>
>
> CI vector for state symmetry 1
> ==============================
>
> 2 a a 0 0.9890186
> 0 a a 2 -0.1477909
>
> TOTAL ENERGIES -37.69947001
>
> CI vector for state symmetry 2
> ==============================
>
> 2 0 0 2 0.0002186 0.8075303 0.5557547
> 2 0 2 0 -0.6994511 -0.4035758 0.5557547
> 2 2 0 0 0.6992324 -0.4039545 0.5557547
> 0 2 0 2 -0.1045203 -0.0603071 -0.1564289
> 0 0 2 2 0.1044876 -0.0603637 -0.1564289
> 0 2 2 0 0.0000327 0.1206707 -0.1564289
>
> TOTAL ENERGIES -37.64133310 -37.64133310
> -37.60176104
>
> CI vector for state symmetry 3
> ==============================
>
> 2 a 0 a 0.9890186
> 0 a 2 a -0.1477909
>
> TOTAL ENERGIES -37.69947001
>
> CI vector for state symmetry 4
> ==============================
>
> 2 0 a a 0.9890186
> 0 2 a a -0.1477909
>
> TOTAL ENERGIES -37.69947001
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 7.50 500 610 700 900
> 950 970 1000 129 960 1100
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200 1210
> 1080 1600 1650 1700 1380
> T V H0 H01
> AOSYM SMH MOLCAS OPER JKOP
>
> 2 7 1.28 500 610 700 1000
> 520 2100 2140
> VAR BASINP GEOM
> BASIS MCVARS RHF MCSCF
>
> PROGRAMS * TOTAL MULTI RHF INT FILE
> CPU TIMES * 0.25 0.09 0.01 0.02 0.00
> REAL TIME * 1.05 SEC
> DISK USED * 25.97 MB
> SF USED * 10.84 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
> 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
> Werner, P.J. Knowles, 1987
>
>
> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
>
> Number of optimized states: 1 Roots: 1
> Number of reference states: 1 Roots: 1
>
> Reference symmetry: 4 Triplet
> Number of electrons: 6
> Maximum number of shells: 2
> Maximum number of spin couplings: 3
>
> Reference space: 2 conf 2 CSFs
> N elec internal: 13 conf 15 CSFs
> N-1 el internal: 16 conf 24 CSFs
> N-2 el internal: 7 conf 17 CSFs
>
> Number of electrons in valence space: 4
> Maximum number of open shell orbitals in reference space: 2
> Maximum number of open shell orbitals in internal spaces: 4
>
>
> Number of core orbitals: 1 ( 1 0 0 0 0 0 0 )
> Number of active orbitals: 4 ( 1 1 1 0 1 0 0 )
> Number of external orbitals: 9 ( 3 1 1 1 1 1 1 )
>
> Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
>
> Coulomb and exchange operators available. No transformation done.
>
> Number of p-space configurations: 1
>
> Reference wavefunction optimized for reference space (refopt=1)
>
> State Reference Energy
> 1 -37.69947001
>
> Number of blocks in overlap matrix: 10 Smallest eigenvalue:
> 0.10D+01
> Number of N-2 electron functions: 10
> Number of N-1 electron functions: 24
>
> Number of internal configurations: 2
> Number of singly external configurations: 27
> Number of doubly external configurations: 57
> Total number of contracted configurations: 86
> Total number of uncontracted configurations: 117
>
> Diagonal Coupling coefficients finished. Storage: 1044 words,
> CPU-Time: 0.00 seconds.
> Energy denominators for pairs finished in 1 passes. Storage: 472
> words, CPU-time: 0.00 seconds.
>
> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY
> ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
> 1 1 1 1.00000000 0.00000000 -37.69947001
> 0.00000000 -0.06042931 0.20D-01 0.11D-01 0.01
> 2 1 1 1.03079707 -0.06041629 -37.75988630
> -0.06041629 -0.00027100 0.39D-04 0.68D-04 0.02
> 3 1 1 1.03118518 -0.06069325 -37.76016326
> -0.00027696 -0.00000283 0.11D-05 0.44D-06 0.02
> 4 1 1 1.03122595 -0.06069612 -37.76016613
> -0.00000287 -0.00000004 0.16D-07 0.56D-08 0.03
> 5 1 1 1.03122967 -0.06069616 -37.76016617
> -0.00000004 0.00000000 0.23D-09 0.83D-10 0.04
>
>
> =====================================
> Analysis of CPU times by interactions
> =====================================
>
> I S P
>
> I 0.0%
> S 0.0% 25.0%
> P 0.0% 25.0% 0.0%
>
> Initialization: 25.0%
> Other: 25.0%
>
> Total CPU: 0.0 seconds
> =====================================
>
>
>
> Wavefunction saved on 6100.2
>
> Reference coefficients greater than 0.0500000
> =============================================
> 2//0 0.9751320
> 0//2 -0.1372355
>
> Coefficients of singly external configurations greater than 0.0500000
> =====================================================================
>
> /\/0 4.1 -0.0528249
>
>
>
> RESULTS FOR STATE 1.4
> =====================
>
> Coefficient of reference function: C(0) = 0.98470592 (fixed)
> 0.98474163 (relaxed)
>
> Energy contributions of configuration classes
>
> CLASS SQ.NORM ECORR1 ECORR2
> +++++++++++++++++++++++++++++++++++++++++++++++++++
> Internals 0.00007255 0.00000000 -0.00000427
> Singles 0.01993901 -0.03544925 -0.03554595
> Pairs 0.01129292 -0.02524691 -0.02514595
> Total 1.03130448 -0.06069616 -0.06069616
> +++++++++++++++++++++++++++++++++++++++++++++++++++
>
>
> Reference energy -37.69947001
> Nuclear energy 0.00000000
> Kinetic energy 37.73463183
> One electron energy -50.39473530
> Two electron energy 12.63456913
> Virial quotient -1.00067668
> Correlation energy -0.06069616
> !MRCI STATE 1.4 Energy -37.760166167986
>
> !MRCI STATE 1.4 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
> Cluster corrected energies -37.76206623 (Davidson, fixed
> reference)
> Cluster corrected energies -37.76206169 (Davidson, relaxed
> reference)
>
> Cluster corrected energies -37.76111597 (Pople, fixed
> reference)
> Cluster corrected energies -37.76016617 (Pople, relaxed
> reference)
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 7.50 500 610 700 900
> 950 970 1000 129 960 1100
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200 1210
> 1080 1600 1650 1700 1380
> T V H0 H01
> AOSYM SMH MOLCAS OPER JKOP
>
> 2 8 1.30 500 610 700 1000
> 520 2100 2140 6100
> VAR BASINP GEOM
> BASIS MCVARS RHF MCSCF MRCI
>
> PROGRAMS * TOTAL CI MULTI RHF INT FILE
> CPU TIMES * 0.32 0.06 0.09 0.01 0.02 0.00
> REAL TIME * 1.30 SEC
> DISK USED * 25.97 MB
> SF USED * 10.84 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
> 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
> Werner, P.J. Knowles, 1987
>
>
> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
>
> Number of optimized states: 3 Roots: 1 2 3
> Number of reference states: 3 Roots: 1 2 3
>
> Reference symmetry: 1 Singlet
> Number of electrons: 6
> Maximum number of shells: 3
> Maximum number of spin couplings: 2
>
> Reference space: 6 conf 6 CSFs
> N elec internal: 19 conf 20 CSFs
> N-1 el internal: 16 conf 20 CSFs
> N-2 el internal: 10 conf 16 CSFs
>
> Number of electrons in valence space: 4
> Maximum number of open shell orbitals in reference space: 0
> Maximum number of open shell orbitals in internal spaces: 4
>
>
> Number of core orbitals: 1 ( 1 0 0 0 0 0 0 )
> Number of active orbitals: 4 ( 1 1 1 0 1 0 0 )
> Number of external orbitals: 9 ( 3 1 1 1 1 1 1 )
>
> Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
>
> Coulomb and exchange operators available. No transformation done.
>
> Number of p-space configurations: 3
>
> Reference wavefunction optimized for reference space (refopt=1)
>
> State Reference Energy
> 1 -37.64133310
> 2 -37.64133310
> 3 -37.60176104
>
> Number of blocks in overlap matrix: 13 Smallest eigenvalue:
> 0.85D+00
> Number of N-2 electron functions: 16
> Number of N-1 electron functions: 20
>
> Number of internal configurations: 6
> Number of singly external configurations: 24
> Number of doubly external configurations: 108
> Total number of contracted configurations: 138
> Total number of uncontracted configurations: 138
>
> Diagonal Coupling coefficients finished. Storage: 1569 words,
> CPU-Time: 0.00 seconds.
> Energy denominators for pairs finished in 1 passes. Storage: 546
> words, CPU-time: 0.00 seconds.
>
> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY
> ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
> 1 1 1 1.00000000 0.00000000 -37.64133310
> 0.00000000 -0.06183927 0.18D-01 0.12D-01 0.01
> 1 2 2 1.00000000 0.00000000 -37.64133310
> 0.00000000 -0.06189896 0.18D-01 0.12D-01 0.01
> 1 3 3 1.00000000 0.00000000 -37.60176104
> 0.00000000 -0.04866543 0.43D-02 0.20D-01 0.01
> 2 1 1 1.03134280 -0.06339153 -37.70472463
> -0.06339153 -0.00086210 0.14D-03 0.20D-03 0.02
> 2 2 2 1.03134270 -0.06336593 -37.70469903
> -0.06336593 -0.00088929 0.14D-03 0.21D-03 0.02
> 2 3 3 1.02547676 -0.05012153 -37.65188257
> -0.05012153 -0.00072922 0.13D-03 0.21D-03 0.02
> 3 1 1 1.03251356 -0.06428067 -37.70561377
> -0.00088914 -0.00002095 0.92D-05 0.35D-05 0.03
> 3 2 2 1.03250502 -0.06427967 -37.70561277
> -0.00091374 -0.00002173 0.93D-05 0.38D-05 0.03
> 3 3 3 1.02699722 -0.05089547 -37.65265651
> -0.00077394 -0.00001863 0.12D-04 0.25D-05 0.03
> 4 1 1 1.03278339 -0.06430851 -37.70564160
> -0.00002784 -0.00000081 0.21D-06 0.17D-06 0.04
> 4 2 2 1.03278328 -0.06430848 -37.70564158
> -0.00002881 -0.00000082 0.22D-06 0.17D-06 0.04
> 4 3 3 1.02732552 -0.05091481 -37.65267585
> -0.00001934 -0.00000039 0.13D-06 0.68D-07 0.04
> 5 1 1 1.03279835 -0.06430948 -37.70564258
> -0.00000098 -0.00000001 0.18D-08 0.38D-08 0.05
> 5 2 2 1.03279787 -0.06430948 -37.70564258
> -0.00000100 -0.00000001 0.23D-08 0.39D-08 0.05
> 5 3 3 1.02733347 -0.05091524 -37.65267628
> -0.00000043 -0.00000001 0.43D-09 0.37D-08 0.05
> 6 1 1 1.03279818 -0.06430950 -37.70564259
> -0.00000001 0.00000000 0.34D-10 0.69D-10 0.06
> 6 2 2 1.03279835 -0.06430948 -37.70564258
> 0.00000000 -0.00000001 0.18D-08 0.38D-08 0.06
> 6 3 3 1.02733347 -0.05091524 -37.65267628
> 0.00000000 -0.00000001 0.42D-09 0.37D-08 0.06
>
>
> =====================================
> Analysis of CPU times by interactions
> =====================================
>
> I S P
>
> I 0.0%
> S 0.0% 50.0%
> P 0.0% 33.3% 0.0%
>
> Initialization: 16.7%
> Other: 0.0%
>
> Total CPU: 0.1 seconds
> =====================================
>
>
>
> Wavefunction saved on 6101.2
>
> Reference coefficients greater than 0.0500000
> =============================================
> 2002 -0.0032874 0.7953845 0.5489421
> 2200 0.6904658 -0.3948448 0.5489423
> 2020 -0.6871785 -0.4005388 0.5489422
> 0022 0.0984049 -0.0562687 -0.1520760
> 0220 -0.0004687 0.1133518 -0.1520759
> 0202 -0.0979364 -0.0570802 -0.1520755
>
> Coefficients of singly external configurations greater than 0.0500000
> =====================================================================
>
> \/\0 1.4 0.0867296 -0.0035904 0.0058110
> \0/\ 1.7 -0.0464714 -0.0733221 0.0058113
> \/0\ 1.6 0.0470755 -0.0729356 0.0058090
> /\\0 1.4 0.0500349 0.0070442 -0.0100636
>
> Coefficients of fixed reference functions:
> ==========================================
>
> State Coefficients
> 1 0.983963 -0.004085 0.000000
> 2 0.004085 0.983962 0.000000
> 3 0.000000 0.000000 0.986599
>
> Coefficients of rotated reference functions:
> ============================================
>
> State Coefficients
> 1 0.983971 0.000000 0.000000
> 2 0.000000 0.983971 0.000000
> 3 0.000000 0.000000 0.986599
>
>
>
> RESULTS FOR STATE 1.1
> =====================
>
> Coefficient of reference function: C(0) = 0.98396257 (fixed)
> 0.98399358 (relaxed) 0.98397105 (rotated)
>
> Energy contributions of configuration classes
>
> CLASS SQ.NORM ECORR1 ECORR2
> +++++++++++++++++++++++++++++++++++++++++++++++++++
> Internals 0.00006304 0.00000000 -0.00000393
> Singles 0.01843723 -0.03487507 -0.03491410
> Pairs 0.01436302 -0.02943443 -0.02939147
> Total 1.03286329 -0.06430950 -0.06430950
> +++++++++++++++++++++++++++++++++++++++++++++++++++
>
>
> Reference energy -37.64133310
> Nuclear energy 0.00000000
> Kinetic energy 37.66270818
> One electron energy -50.31099308
> Two electron energy 12.60535049
> Virial quotient -1.00113997
> Correlation energy -0.06430950
> !MRCI STATE 1.1 Energy -37.705642594271
>
> !MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
> Cluster corrected energies -37.70775602 (Davidson, fixed
> reference)
> Cluster corrected energies -37.70775183 (Davidson, relaxed
> reference)
> Cluster corrected energies -37.70775487 (Davidson, rotated
> reference)
>
> Cluster corrected energies -37.70669902 (Pople, fixed
> reference)
> Cluster corrected energies -37.70669693 (Pople, relaxed
> reference)
> Cluster corrected energies -37.70669845 (Pople, rotated
> reference)
>
>
> Cluster corrections using rotated reference energy:
>
> Reference energy (rotated) -37.64133310
> MRCI Correlation energy -0.06430950
>
> Cluster corrected energies -37.70775183 (Davidson, relaxed
> reference)
> Cluster corrected energies -37.70775487 (Davidson, rotated
> reference)
>
> Cluster corrected energies -37.70669693 (Pople, relaxed
> reference)
> Cluster corrected energies -37.70669845 (Pople, rotated
> reference)
>
>
>
>
> RESULTS FOR STATE 2.1
> =====================
>
> Coefficient of reference function: C(0) = 0.98396243 (fixed)
> 0.98399351 (relaxed) 0.98397091 (rotated)
>
> Energy contributions of configuration classes
>
> CLASS SQ.NORM ECORR1 ECORR2
> +++++++++++++++++++++++++++++++++++++++++++++++++++
> Internals 0.00006316 0.00000000 -0.00000393
> Singles 0.01843556 -0.03487500 -0.03491384
> Pairs 0.01436486 -0.02943449 -0.02939171
> Total 1.03286358 -0.06430948 -0.06430948
> +++++++++++++++++++++++++++++++++++++++++++++++++++
>
>
> Reference energy -37.64133310
> Nuclear energy 0.00000000
> Kinetic energy 37.66283613
> One electron energy -50.31111604
> Two electron energy 12.60547346
> Virial quotient -1.00113657
> Correlation energy -0.06430948
> !MRCI STATE 2.1 Energy -37.705642581057
>
> !MRCI STATE 2.1 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
> Cluster corrected energies -37.70775602 (Davidson, fixed
> reference)
> Cluster corrected energies -37.70775183 (Davidson, relaxed
> reference)
> Cluster corrected energies -37.70775488 (Davidson, rotated
> reference)
>
> Cluster corrected energies -37.70669902 (Pople, fixed
> reference)
> Cluster corrected energies -37.70669692 (Pople, relaxed
> reference)
> Cluster corrected energies -37.70669844 (Pople, rotated
> reference)
>
>
> Cluster corrections using rotated reference energy:
>
> Reference energy (rotated) -37.64133310
> MRCI Correlation energy -0.06430948
>
> Cluster corrected energies -37.70775183 (Davidson, relaxed
> reference)
> Cluster corrected energies -37.70775488 (Davidson, rotated
> reference)
>
> Cluster corrected energies -37.70669692 (Pople, relaxed
> reference)
> Cluster corrected energies -37.70669844 (Pople, rotated
> reference)
>
>
>
>
> RESULTS FOR STATE 3.1
> =====================
>
> Coefficient of reference function: C(0) = 0.98659885 (fixed)
> 0.98660720 (relaxed) 0.98659885 (rotated)
>
> Energy contributions of configuration classes
>
> CLASS SQ.NORM ECORR1 ECORR2
> +++++++++++++++++++++++++++++++++++++++++++++++++++
> Internals 0.00001694 0.00000000 -0.00000084
> Singles 0.00513881 -0.00542665 -0.00553685
> Pairs 0.02219511 -0.04548859 -0.04537755
> Total 1.02735087 -0.05091524 -0.05091524
> +++++++++++++++++++++++++++++++++++++++++++++++++++
>
>
> Reference energy -37.60176104
> Nuclear energy 0.00000000
> Kinetic energy 37.59595795
> One electron energy -50.22025226
> Two electron energy 12.56757598
> Virial quotient -1.00150863
> Correlation energy -0.05091524
> !MRCI STATE 3.1 Energy -37.652676280612
>
> !MRCI STATE 3.1 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
> Cluster corrected energies -37.65406886 (Davidson, fixed
> reference)
> Cluster corrected energies -37.65406797 (Davidson, relaxed
> reference)
> Cluster corrected energies -37.65406886 (Davidson, rotated
> reference)
>
> Cluster corrected energies -37.65337244 (Pople, fixed
> reference)
> Cluster corrected energies -37.65337200 (Pople, relaxed
> reference)
> Cluster corrected energies -37.65337244 (Pople, rotated
> reference)
>
>
> Cluster corrections using rotated reference energy:
>
> Reference energy (rotated) -37.60176104
> MRCI Correlation energy -0.05091524
>
> Cluster corrected energies -37.65406797 (Davidson, relaxed
> reference)
> Cluster corrected energies -37.65406886 (Davidson, rotated
> reference)
>
> Cluster corrected energies -37.65337200 (Pople, relaxed
> reference)
> Cluster corrected energies -37.65337244 (Pople, rotated
> reference)
>
>
>
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 7.50 500 610 700 900
> 950 970 1000 129 960 1100
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200 1210
> 1080 1600 1650 1700 1380
> T V H0 H01
> AOSYM SMH MOLCAS OPER JKOP
>
> 2 9 1.31 500 610 700 1000
> 520 2100 2140 6100 6101
> VAR BASINP GEOM
> BASIS MCVARS RHF MCSCF MRCI MRCI
>
> PROGRAMS * TOTAL CI CI MULTI RHF
> INT FILE
> CPU TIMES * 0.41 0.09 0.06 0.09 0.01
> 0.02 0.00
> REAL TIME * 1.65 SEC
> DISK USED * 25.97 MB
> SF USED * 10.84 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
> 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
> Werner, P.J. Knowles, 1987
>
>
> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
>
> Number of optimized states: 1 Roots: 1
> Number of reference states: 1 Roots: 1
>
> Reference symmetry: 6 Triplet
> Number of electrons: 6
> Maximum number of shells: 2
> Maximum number of spin couplings: 3
>
> Reference space: 2 conf 2 CSFs
> N elec internal: 13 conf 15 CSFs
> N-1 el internal: 16 conf 24 CSFs
> N-2 el internal: 7 conf 17 CSFs
>
> Number of electrons in valence space: 4
> Maximum number of open shell orbitals in reference space: 2
> Maximum number of open shell orbitals in internal spaces: 4
>
>
> Number of core orbitals: 1 ( 1 0 0 0 0 0 0 )
> Number of active orbitals: 4 ( 1 1 1 0 1 0 0 )
> Number of external orbitals: 9 ( 3 1 1 1 1 1 1 )
>
> Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
>
> Coulomb and exchange operators available. No transformation done.
>
> Number of p-space configurations: 1
>
> Reference wavefunction optimized for reference space (refopt=1)
>
> State Reference Energy
> 1 -37.69947001
>
> Number of blocks in overlap matrix: 10 Smallest eigenvalue:
> 0.10D+01
> Number of N-2 electron functions: 10
> Number of N-1 electron functions: 24
>
> Number of internal configurations: 2
> Number of singly external configurations: 27
> Number of doubly external configurations: 57
> Total number of contracted configurations: 86
> Total number of uncontracted configurations: 117
>
> Diagonal Coupling coefficients finished. Storage: 1044 words,
> CPU-Time: 0.00 seconds.
> Energy denominators for pairs finished in 1 passes. Storage: 472
> words, CPU-time: 0.00 seconds.
>
> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY
> ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
> 1 1 1 1.00000000 0.00000000 -37.69947001
> 0.00000000 -0.06015599 0.20D-01 0.11D-01 0.01
> 2 1 1 1.03078244 -0.06041444 -37.75988445
> -0.06041444 -0.00027197 0.40D-04 0.67D-04 0.01
> 3 1 1 1.03118625 -0.06069316 -37.76016317
> -0.00027871 -0.00000292 0.11D-05 0.46D-06 0.01
> 4 1 1 1.03122621 -0.06069612 -37.76016612
> -0.00000296 -0.00000004 0.18D-07 0.60D-08 0.02
> 5 1 1 1.03122971 -0.06069616 -37.76016617
> -0.00000005 0.00000000 0.25D-09 0.92D-10 0.03
>
>
> =====================================
> Analysis of CPU times by interactions
> =====================================
>
> I S P
>
> I 0.0%
> S 0.0% 33.3%
> P 0.0% 33.3% 0.0%
>
> Initialization: 33.3%
> Other: 0.0%
>
> Total CPU: 0.0 seconds
> =====================================
>
>
>
> Wavefunction saved on 6102.2
>
> Reference coefficients greater than 0.0500000
> =============================================
> 2/0/ 0.9751320
> 0/2/ -0.1372355
>
> Coefficients of singly external configurations greater than 0.0500000
> =====================================================================
>
> /\0/ 5.1 0.0549463
>
>
>
> RESULTS FOR STATE 1.6
> =====================
>
> Coefficient of reference function: C(0) = 0.98470590 (fixed)
> 0.98474161 (relaxed)
>
> Energy contributions of configuration classes
>
> CLASS SQ.NORM ECORR1 ECORR2
> +++++++++++++++++++++++++++++++++++++++++++++++++++
> Internals 0.00007255 0.00000000 -0.00000427
> Singles 0.01993915 -0.03544937 -0.03554595
> Pairs 0.01129282 -0.02524679 -0.02514594
> Total 1.03130452 -0.06069616 -0.06069616
> +++++++++++++++++++++++++++++++++++++++++++++++++++
>
>
> Reference energy -37.69947001
> Nuclear energy 0.00000000
> Kinetic energy 37.73463219
> One electron energy -50.39473451
> Two electron energy 12.63456834
> Virial quotient -1.00067667
> Correlation energy -0.06069616
> !MRCI STATE 1.6 Energy -37.760166167916
>
> !MRCI STATE 1.6 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
> Cluster corrected energies -37.76206623 (Davidson, fixed
> reference)
> Cluster corrected energies -37.76206169 (Davidson, relaxed
> reference)
>
> Cluster corrected energies -37.76111597 (Pople, fixed
> reference)
> Cluster corrected energies -37.76016617 (Pople, relaxed
> reference)
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 7.50 500 610 700 900
> 950 970 1000 129 960 1100
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200 1210
> 1080 1600 1650 1700 1380
> T V H0 H01
> AOSYM SMH MOLCAS OPER JKOP
>
> 2 10 1.31 500 610 700 1000
> 520 2100 2140 6100 6101 6102
> VAR BASINP GEOM
> BASIS MCVARS RHF MCSCF MRCI MRCI MRCI
>
> PROGRAMS * TOTAL CI CI CI MULTI
> RHF INT FILE
> CPU TIMES * 0.47 0.05 0.09 0.06 0.09
> 0.01 0.02 0.00
> REAL TIME * 1.86 SEC
> DISK USED * 25.97 MB
> SF USED * 10.84 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
> 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
> Werner, P.J. Knowles, 1987
>
>
> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
>
> Number of optimized states: 1 Roots: 1
> Number of reference states: 1 Roots: 1
>
> Reference symmetry: 7 Triplet
> Number of electrons: 6
> Maximum number of shells: 2
> Maximum number of spin couplings: 3
>
> Reference space: 2 conf 2 CSFs
> N elec internal: 13 conf 15 CSFs
> N-1 el internal: 16 conf 24 CSFs
> N-2 el internal: 7 conf 17 CSFs
>
> Number of electrons in valence space: 4
> Maximum number of open shell orbitals in reference space: 2
> Maximum number of open shell orbitals in internal spaces: 4
>
>
> Number of core orbitals: 1 ( 1 0 0 0 0 0 0 )
> Number of active orbitals: 4 ( 1 1 1 0 1 0 0 )
> Number of external orbitals: 9 ( 3 1 1 1 1 1 1 )
>
> Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
>
> Coulomb and exchange operators available. No transformation done.
>
> Number of p-space configurations: 1
>
> Reference wavefunction optimized for reference space (refopt=1)
>
> State Reference Energy
> 1 -37.69947001
>
> Number of blocks in overlap matrix: 10 Smallest eigenvalue:
> 0.10D+01
> Number of N-2 electron functions: 10
> Number of N-1 electron functions: 24
>
> Number of internal configurations: 2
> Number of singly external configurations: 27
> Number of doubly external configurations: 57
> Total number of contracted configurations: 86
> Total number of uncontracted configurations: 117
>
> Diagonal Coupling coefficients finished. Storage: 1044 words,
> CPU-Time: 0.00 seconds.
> Energy denominators for pairs finished in 1 passes. Storage: 472
> words, CPU-time: 0.00 seconds.
>
> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY
> ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
> 1 1 1 1.00000000 0.00000000 -37.69947001
> 0.00000000 -0.06000442 0.19D-01 0.11D-01 0.01
> 2 1 1 1.03077775 -0.06041507 -37.75988508
> -0.06041507 -0.00027058 0.40D-04 0.66D-04 0.02
> 3 1 1 1.03118773 -0.06069320 -37.76016321
> -0.00027813 -0.00000288 0.11D-05 0.45D-06 0.02
> 4 1 1 1.03122631 -0.06069611 -37.76016612
> -0.00000291 -0.00000004 0.18D-07 0.59D-08 0.03
> 5 1 1 1.03122970 -0.06069616 -37.76016617
> -0.00000005 0.00000000 0.22D-09 0.92D-10 0.03
>
>
> =====================================
> Analysis of CPU times by interactions
> =====================================
>
> I S P
>
> I 0.0%
> S 0.0% 66.7%
> P 0.0% 0.0% 0.0%
>
> Initialization: 33.3%
> Other: 0.0%
>
> Total CPU: 0.0 seconds
> =====================================
>
>
>
> Wavefunction saved on 6103.2
>
> Reference coefficients greater than 0.0500000
> =============================================
> 20// 0.9751320
> 02// -0.1372357
>
> Coefficients of singly external configurations greater than 0.0500000
> =====================================================================
>
> /0\/ 5.1 0.0549464
>
>
>
> RESULTS FOR STATE 1.7
> =====================
>
> Coefficient of reference function: C(0) = 0.98470590 (fixed)
> 0.98474162 (relaxed)
>
> Energy contributions of configuration classes
>
> CLASS SQ.NORM ECORR1 ECORR2
> +++++++++++++++++++++++++++++++++++++++++++++++++++
> Internals 0.00007254 0.00000000 -0.00000427
> Singles 0.01993917 -0.03544938 -0.03554595
> Pairs 0.01129280 -0.02524678 -0.02514594
> Total 1.03130451 -0.06069616 -0.06069616
> +++++++++++++++++++++++++++++++++++++++++++++++++++
>
>
> Reference energy -37.69947001
> Nuclear energy 0.00000000
> Kinetic energy 37.73463162
> One electron energy -50.39473350
> Two electron energy 12.63456733
> Virial quotient -1.00067669
> Correlation energy -0.06069616
> !MRCI STATE 1.7 Energy -37.760166167962
>
> !MRCI STATE 1.7 Dipole moment 0.00000000 0.00000000
> 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00000000
>
> Cluster corrected energies -37.76206623 (Davidson, fixed
> reference)
> Cluster corrected energies -37.76206169 (Davidson, relaxed
> reference)
>
> Cluster corrected energies -37.76111597 (Pople, fixed
> reference)
> Cluster corrected energies -37.76016617 (Pople, relaxed
> reference)
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 7.50 500 610 700 900
> 950 970 1000 129 960 1100
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200 1210
> 1080 1600 1650 1700 1380
> T V H0 H01
> AOSYM SMH MOLCAS OPER JKOP
>
> 2 11 1.32 500 610 700 1000
> 520 2100 2140 6100 6101 6102
> VAR BASINP GEOM
> BASIS MCVARS RHF MCSCF MRCI MRCI MRCI
> 6103
> MRCI
>
> PROGRAMS * TOTAL CI CI CI CI
> MULTI RHF INT FILE
> CPU TIMES * 0.52 0.05 0.05 0.09 0.06
> 0.09 0.01 0.02 0.00
> REAL TIME * 2.06 SEC
> DISK USED * 25.97 MB
> SF USED * 10.84 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
> SETTING HLSDIAG(1) = -37.76016000
> SETTING HLSDIAG(2) = -37.70564200
> SETTING HLSDIAG(3) = -37.70564200
> SETTING HLSDIAG(4) = -37.65267000
> SETTING HLSDIAG(5) = -37.76016600
> SETTING HLSDIAG(6) = -37.76016600
>
> 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
> Werner, P.J. Knowles, 1987
>
>
> Diagonal elements of H will be replaced by values from variable HLSDIAG
>
>
> ******************************
> *** Spin-orbit calculation ***
> ******************************
>
>
> Spin-orbit matrix elements
> ==========================
>
> 1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)
>
> Modified from original SEWARD code by Alexander Mitrushchenkov
> Original version: December 2001, 2D-derivatives modifications:
> Stuttgart 2004
> The following spin-orbit components are calculated:
> Operator Symmetry
> LSX 7
> LSY 6
> LSZ 4
> Integral cutoff: 0.10E-09
>
> Time for Seward_LS: 0.86 sec
>
> Record= 11290.1
> ? Error
> ? trying to reserve record in mpp_state=2
> ? The problem occurs in writem
>
>
>
> ------------------ 原始邮件 ------------------
> *发件人:* "Alexander Mitrushchenkov"<Alexander.Mitrushchenkov at u-pem.fr>;
> *发送时间:* 2017年7月31日(星期一) 下午3:14
> *收件人:* "der Anbeter des Geistes"<945129408 at qq.com>;
> "Molpro-user"<molpro-user at molpro.net>;
> *主题:* Re: [molpro-user] How to resolve the worring in SOC calculation
>
> Hi,
>
> Can you please provide full output, to see the molpro version and the
> run environment.
>
> Best,
>
> Alexander
>
>
> Le 28/07/2017 à 16:06, der Anbeter des Geistes a écrit :
>> Dear Molpro users
>> My Name is Zhaochongyang,
>> I calculated the SOC effective of Carbon Atom with p2 configuration.
>> There is the Input file
>> " memory,500,m
>> file,2,carbon-mrci.wfu,new
>> gprint,orbitals,basis,civector;
>> gthresh,printci=0.05;
>> geometry={angstrom,noorient;
>> 1 C 0 0.00000000 0.00000000 0.00000000
>> }
>> basis={
>> c=vdz
>> }
>>
>> {rhf;
>> occ,2,1,1,0,0,0,0,0;
>> closed,2,0,0,0,0,0,0,0;
>> wf,6,4,2;
>> orbital,2100.2;
>> }
>> {multi;
>> start,2100.2;
>> occ,2,1,1,0,1,0,0,0;
>> closed,1,0,0,0,0,0,0,0;
>> wf,6,4,2;
>> state,1;
>> wf,6,1,0;
>> state,3;
>> wf,6,6,2;
>> state,1;
>> wf,6,7,2;
>> state,1
>> }
>> {ci;
>> occ,2,1,1,0,1,0,0,0;
>> closed,1,0,0,0,0,0,0,0;
>> core,1;
>> wf,6,4,2;
>> state,1;save,6100.2;
>> maxiter,400,400;
>> maxdav,400,400;
>> }
>> {ci;
>> occ,2,1,1,0,1,0,0,0;
>> closed,1,0,0,0,0,0,0,0;
>> core,1;
>> wf,6,1,0;
>> state,3,1,2,3;save,6101.2;
>> maxiter,400,400;
>> maxdav,400,400;
>> }
>> {ci;
>> occ,2,1,1,0,1,0,0,0;
>> closed,1,0,0,0,0,0,0,0;
>> core,1;
>> wf,6,6,2;
>> state,1;save,6102.2;
>> maxiter,400,400;
>> maxdav,400,400;
>> }
>> {ci;
>> occ,2,1,1,0,1,0,0,0;
>> closed,1,0,0,0,0,0,0,0;
>> core,1;
>> wf,6,7,2;
>> state,1;save,6103.2;
>> maxiter,400,400;
>> maxdav,400,400;
>> }
>> hlsdiag=[-37.76016,-37.705642,-37.705642,-37.65267,-37.760166,-37.760166]
>> {ci;hlsmat,ls,6100.2,6101.2,6102.2,6103.2}
>> “
>> However, the Problem error interrupted at the beginning of the SOC
>> " *** Spin-orbit calculation ***
>> ******************************
>>
>> Spin-orbit matrix elements
>> ==========================
>>
>> 1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)
>> Modified from original SEWARD code by Alexander Mitrushchenkov
>> Original version: December 2001, 2D-derivatives modifications:
>> Stuttgart 2004
>>
>> The following spin-orbit components are calculated:
>> Operator Symmetry
>> LSX 7
>> LSY 6
>> LSZ 4
>> Integral cutoff: 0.10E-09
>> Time for Seward_LS: 0.86 sec
>> Record= 11290.1
>> ? Error
>> ? trying to reserve record in mpp_state=2
>> ? The problem occurs in writem"
>> What the Problem for the SOC calculation?
>> Thanks for your answer!
>>
>>
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
> --
> Dr. Alexander Mitrushchenkov, IGR
> Laboratoire de Modélisation et Simulation Multi Echelle
> UMR 8208 CNRS
> Université Paris-Est Marne-la-Vallée
> 5 Bd Descartes
> 77454 Marne la Vallée, Cedex 2, France
>
> Phone: +33(0)160957316
> Fax: +33(0)160957320
> e-mail:Alexander.Mitrushchenkov at u-pem.fr
--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: Alexander.Mitrushchenkov at u-pem.fr
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