[molpro-user] SAPT problem
AYORINDE HASSAN
ayo_hassan at yahoo.com
Wed Mar 3 19:36:27 GMT 2010
Dear Andreas,
The full output is as follows:
Primary working directories : /tmp/r0879
Secondary working directories : /tmp/r0879
Wavefunction directory : /home/jsu/r0879/wfu/
Main file repository : /tmp/r0879/
cpu : P4 2493.748 MHz
FC : /opt/intel/fce/9.1.052/bin/ifort
FCVERSION : 9.1
BLASLIB : -L/opt/intel/mkl/10.0.1.014/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
id : olemiss
MPP nodes nproc
cl1n046 4
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
MPP tuning parameters: Latency= 13 Microseconds, Broadcast speed= 1048 MB/sec
default implementation of scratch files=sf
gthresh,energy=1.d-12,orbital=1.d-12,grid=1.d-12
geomtyp=xyz
geometry={
13
blah
Ca1, 0.00000, 0.00000, 1.67005
C2, 0.00000, 1.41120, -0.78721
C3, 1.22213, 0.70560, -0.78721
C4, 1.22213, -0.70560, -0.78721
C5, 0.00000, -1.41120, -0.78721
C6, -1.22213, -0.70560, -0.78721
C7, -1.22213, 0.70560, -0.78721
H8, 0.00000, 2.49690, -0.84358
H9, 2.16238, 1.24845, -0.84358
H10, 2.16238, -1.24845, -0.84358
H11, 0.00000, -2.49690, -0.84358
H12, -2.16238, -1.24845, -0.84358
H13, -2.16238, 1.24845, -0.84358
}
basis={
!
! HYDROGEN (6s,2p) -> [4s,2p]
! HYDROGEN (5s)->[3s]
! HYDROGEN (2p)
! HYDROGEN (1s)
s, H , 33.86500, 5.094790, 1.158790, 0.325840, 0.102741, 0.036000
c, 1.3, 0.0254938, 0.190373, 0.852161
c, 4.4, 1.000000
c, 5.5, 1.000000
c, 6.6, 1.000000
p, H , 1.500, 0.375
c, 1.1, 1.000000
c, 2.2, 1.000000
! CARBON (12s,6p,2d) -> [5s,4p,2d]
! CARBON (11s,5p)->[4s,3p]
! CARBON (2d)
! CARBON (1s,1p)
s, C , 4563.240, 682.0240, 154.9730, 44.45530, 13.02900, 1.827730, 20.96420, 4.803310, 1.459330, 0.4834560, 0.1455850, 0.043800
c, 1.6, 0.00196665, 0.0152306, 0.0761269, 0.2608010, 0.6164620, 0.2210060
c, 7.9, 0.114660, 0.919999, -0.00303068
c, 10.10, 1.000000
c, 11.11, 1.000000
c, 12.12, 1.000000
p, C , 20.96420, 4.803310, 1.459330, 0.4834560, 0.1455850, 0.043800
c, 1.3, 0.0402487, 0.237594, 0.815854
c, 4.4, 1.000000
c, 5.5, 1.000000
c, 6.6, 1.000000
d, C , 1.252, 0.313
c, 1.1, 1.000000
c, 2.2, 1.000000
! CALCIUM (15s,12p,5d) -> [9s,8p,3d]
! CALCIUM (14s,11p,3d)->[8s,7p,1d]
! CALCIUM (2d)
! CALCIUM (1s,1p)
s, CA , 202699., 30382.5, 6915.08, 1959.02, 640.936, 233.977, 92.2892, 37.2545, 9.13198, 3.81779, 1.04935, 0.428660, 0.0628226, 0.0260162, 0.007100
c, 1.6, 0.000222964, 0.00172932, 0.00900226, 0.0366699, 0.119410, 0.291825
c, 7.8, 0.404415, 0.296313
c, 9.9, 1.000000
c, 10.10, 1.000000
c, 11.11, 1.000000
c, 12.12, 1.000000
c, 13.13, 1.000000
c, 14.14, 1.000000
c, 15.15, 1.000000
p, CA , 1019.76, 241.596, 77.6370, 29.1154, 11.7626, 4.92289, 1.90645, 0.73690, 0.27642, 0.06027, 0.01791, 0.007100
c, 1.3, 0.00205986, 0.01665010, 0.07776460
c, 4.6, 0.241806, 0.432578, 0.367325
c, 7.7, 1.000000
c, 8.8, 1.000000
c, 9.9, 1.000000
c, 10.10, 1.000000
c, 11.11, 1.000000
c, 12.12, 1.000000
d, CA , 15.08, 3.926, 1.233, 0.520000, 0.130000
c, 1.3, 0.0368947, 0.1778200, 0.4255130
c, 4.4, 1.000000
c, 5.5, 1.000000
}
!=========delta(HF) contribution for higher order interaction terms====
!sapt files
ca=2101.2
cb=2102.2
!dimer
{hf;wf,60,1,0;noenest}
edm=energy
!monomer A
dummy,Ca1
{hf;wf,42,1,0; noenest;save,$ca}
ema=energy
sapt;monomerA
!monomer B
dummy,C2,C3,C4,C5,C6,C7,H8,H9,H10,H11,H12,H13
{hf;wf,18,1,0;noenest;start,atdens;save,$cb}
emb=energy
sapt;monomerB
!interaction contributions
sapt,SAPT_LEVEL=2;intermol,ca=$ca,cb=$cb,icpks=1
!calculate high-order terms by subtracting 1st+2nd order energies
eint_hf=(edm-ema-emb)*1000 mH
delta_hf=eint_hf-e1pol-e1ex-e2ind-e2exind
!=========DFT-SAPT at second order intermol. perturbation theory====
!sapt files
ca=2103.2
cb=2104.2
!shifts for asymptotic correction to xc potential
eps_homo_pbe0_Ca=-1.6687 !HOMO(Ca)/PBE0 functional
eps_homo_pbe0_c6h6=-0.2685 !HOMO(c6h6)/PBE0
ip_Ca=1.8752 !exp. ionisation potential
ip_c6h6=0.4367 !exp. ionisation potential
shift_Ca=ip_Ca+eps_homo_pbe0_Ca !shift for bulk xc potential (Ca)
shift_c6h6=ip_c6h6+eps_homo_pbe0_c6h6 !shift for bulk xc potential (c6h6)
!monomer A
dummy,CA
{ks,pbe0; asymp,shift_c6h6;wf,42,1,0;save,$ca}
sapt;monomerA
!monomer B
dummy,C2,C3,C4,C5,C6,C7,H8,H9,H10,H11,H12,H13
{ks,pbe0; start,atdens; asymp,shift_Ca;wf,18,1,0; save,$cb}
sapt;monomerB
!interaction contributions
sapt;intermol,ca=$ca,cb=$cb,icpks=0
!add high-order approximation to obtain the total interaction energy
eint_dftsapt=e12tot+delta_hf
Variables initialized (599), CPU time= 0.00 sec
Commands initialized (355), CPU time= 0.01 sec, 460 directives.
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2008.1 linked 29 Oct 2008 15:03:04
**********************************************************************************************************************************
LABEL *
Linux-2.6.16.60-0.21-smp/cl1n046(x86_64) 64 bit mpp version DATE: 3-Mar-10 TIME: 12:35:17
**********************************************************************************************************************************
Patch level: 3
**********************************************************************************************************************************
GLOBAL ERROR fehler on processor 2
GLOBAL ERROR fehler on processor 3
GLOBAL ERROR fehler on processor 1
GLOBAL ERROR fehler on processor 0
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 = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-12 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-12 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00
SETTING GEOMTYP = XYZ
Variable memory set to 8000000 words, buffer space 230000 words
SETTING BASIS = USERDEF
SETTING CA = 2101.20000000
SETTING CB = 2102.20000000
Recomputing integrals since basis changed
Using spherical harmonics
? Error
? Non-integer zrow number: CA
? The problem occurs in basis input (kerni)
Thanks,
Ayorinde Hassan
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