[molpro-user] SAPT problem
Andy May
MayAJ1 at cardiff.ac.uk
Thu Mar 4 08:26:58 GMT 2010
Ayorinde,
Your original post indicates you were using a modified 2009.1 example input:
!examples/near_sapt_acdft.com $Revision: 2009.1 $
but your output file indicates you are using Molpro 2008.1:
Version 2008.1 linked 29 Oct 2008 15:03:04
The example file was new in 2009.1, and has never been verified against
2008.1. It may be that it can only work with the new features in 2009.1;
Andreas may be able to tell you this.
Molpro 2009.1 is available as a free upgrade to all 2008.1 licensees. On
inspection of your account details, I see that you are entitled to
2009.1, and we have records of 2009.1 being downloaded by your
institution. I recommend to install and run with Molpro 2009.1.
Best wishes,
Andy
On 03/03/10 19:36, AYORINDE HASSAN wrote:
> 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
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
More information about the Molpro-user
mailing list