[molpro-user] {SPAM}? A question about obtaining C6 coefficient from SAPT calculation
cong.wang
cong.wang at helsinki.fi
Thu Mar 4 19:05:03 GMT 2010
Dear Dr. Hesselmann,
I see, thank you very much!
Best regards
Cong Wang
Ph. D. Student
Department of Chemistry
Laboratory for Instruction in Swedish
University of Helsinki
A.I. Virtanens plats 1
P.O. Box 55
FI-00014 University of Helsinki
FINLAND
On Thu, Mar 4, 2010 at 6:47 PM, Andreas Hesselmann <
andreas.hesselmann at chemie.uni-erlangen.de> wrote:
> Dear Cong,
>
> sorry, this is an experimental option which
> works only with the density-fitting SAPT.
>
> Best wishes,
> Andreas
>
>
>
>
> On Thursday 04 March 2010 17:23, cong.wang wrote:
> > Dear everyone,
> >
> > Excuse me,
> >
> > I tried to obtain the C6 van der Waals coefficient from SAPT
> calculation
> > by molpro 2009. But I cannot find the coefficient in the output....
> >
> > The input file is
> >
> > ********
> > r=5.6
> > symmetry,nosym
> > geometry={he1; he2,he1,r}
> > basis=avtz
> >
> > !wf records
> > ca=2101.2
> > cb=2102.2
> >
> > !monomer A
> > dummy,he2
> > {hf; save,$ca}
> > sapt;monomerA
> >
> > !monomer B
> > dummy,he1
> > {hf; start,atdens; save,$cb}
> > sapt;monomerB
> >
> > !interaction contributions
> > sapt,C6;intermol,ca=$ca,cb=$cb
> >
> >
> > ***********
> >
> > The end of the output file said
> >
> >
> >
> ***************************************************************************
> >******************************************************* ....
> >
> > C6 dispersion coefficients requested
> >
> > Transform atomic integrals
> > ==========================
> > OOVV+OVOV integrals for monomer A
> > 1+2 quarter transformations finished
> > 3+4 quarter transformations finished
> > JOP written to record 2101.4
> > KOP written to record 2102.4
> >
> >
> > OOVV+OVOV integrals for monomer B
> > 1+2 quarter transformations finished
> > 3+4 quarter transformations finished
> > JOP written to record 2201.4
> > KOP written to record 2202.4
> >
> > OVOV integrals for dimer AB
> > 1+2 quarter transformations finished
> > 3+4 quarter transformations finished
> > KOP-AB written to record 2300.4
> >
> > J/K matrices for monomer A
> > J/K matrices for monomer B
> > W matrix for monomer A
> > W matrix for monomer B
> >
> > CPU time for integrals: 0.05 sec
> >
> >
> > Response calculations
> > ---------------------
> >
> > Calculate response for monomer A
> >
> > Calculate response for monomer B
> >
> > E1pol
> > -----
> > Internuclear repulsion = 0.71428571
> > E1pol = -0.00000509
> >
> > CPU time for E1pol: 0.00 sec
> >
> >
> > E1exch
> > ------
> > E1exch = 0.00003560
> >
> > CPU time for E1exch: 0.03 sec
> >
> > E1exch(S2) = 0.00003560
> >
> > CPU time for E1exch(S2): 0.01 sec
> >
> >
> > E2ind
> > -----
> > Induction B->A (unc) = -0.00000036
> > Induction B->A = -0.00000040
> > Induction A->B (unc) = -0.00000036
> > Induction A->B = -0.00000040
> > E2ind(unc) = -0.00000073
> > E2ind = -0.00000080
> >
> > CPU time for E2ind: 0.00 sec
> >
> >
> > E2exch-ind
> > ----------
> > E2exch-ind(A<-B) = 0.00000033
> > E2exch-ind(B<-A) = 0.00000033
> > E2exch-ind = 0.00000066
> >
> > CPU time for E2exch-ind: 0.05 sec
> >
> >
> > E2disp
> > ------
> > E2disp(unc) = -0.00004743
> > E2disp = -0.00005799
> >
> > CPU time for E2disp: 0.00 sec
> >
> >
> > E2exch-disp
> > -----------
> > E2exch-disp(unc) = 0.00000106
> > E2exch-disp = 0.00000138
> >
> > CPU time for E2exch-disp: 0.00 sec
> >
> >
> >
> >
> > ===========
> > IMW Results
> > ===========
> > [mH]
> > [kcal/mol] [kJ/mol]
> > E1pol -0.00508724 ( -0.50872352E-02)
> > -0.0032 -0.0134
> > E1exch 0.03560471 ( 0.35604713E-01)
> > 0.0223 0.0935
> > E1exch(S2) 0.03560377 ( 0.35603774E-01)
> > 0.0223 0.0935
> > E2ind(unc) -0.00072938 ( -0.72937542E-03)
> > -0.0005 -0.0019
> > E2ind -0.00079864 ( -0.79863678E-03)
> > -0.0005 -0.0021
> > E2ind-exch 0.00065964 ( 0.65964494E-03)
> > 0.0004 0.0017
> > E2disp(unc) -0.04743370 ( -0.47433703E-01)
> > -0.0298 -0.1245
> > E2disp -0.05799104 ( -0.57991039E-01)
> > -0.0364 -0.1523
> > ===========
> > IMW Results
> > ===========
> > [mH]
> > [kcal/mol] [kJ/mol]
> > E1pol -0.00508724 ( -0.50872352E-02)
> > -0.0032 -0.0134
> > E1exch 0.03560471 ( 0.35604713E-01)
> > 0.0223 0.0935
> > E1exch(S2) 0.03560377 ( 0.35603774E-01)
> > 0.0223 0.0935
> > E2ind(unc) -0.00072938 ( -0.72937542E-03)
> > -0.0005 -0.0019
> > E2ind -0.00079864 ( -0.79863678E-03)
> > -0.0005 -0.0021
> > E2ind-exch 0.00065964 ( 0.65964494E-03)
> > 0.0004 0.0017
> > E2disp(unc) -0.04743370 ( -0.47433703E-01)
> > -0.0298 -0.1245
> > E2disp -0.05799104 ( -0.57991039E-01)
> > -0.0364 -0.1523
> > E2disp-exch(unc) 0.00106129 ( 0.10612946E-02)
> > 0.0007 0.0028
> > E2disp-exch 0.00137972 ( 0.13797185E-02)
> > 0.0009 0.0036
> >
> > E1tot 0.03051748 ( 0.30517478E-01)
> > 0.0191 0.0801
> > E2tot -0.05675031 ( -0.56750313E-01)
> > -0.0356 -0.1490
> > E1tot+E2tot -0.02623283 ( -0.26232835E-01)
> > -0.0165 -0.0689
> >
> >
> >
> >
> ***************************************************************************
> >******************************************************* DATASETS * FILE
> > NREC LENGTH (MB) RECORD NAMES
> > 1 19 2.85 500 610 700
> > 900 950 970 1000 129 960 1100
> > VAR BASINP GEOM SYMINP
> > ZMAT AOBASIS BASIS P2S ABASIS S
> > 1400 1410 1200 1210
> > 1080 1600 1650 1300 1700
> > T V H0 H01
> > AOSYM SMH MOLCAS ERIS OPER
> >
> > 2 4 0.43 700 1000 2101 2102
> > GEOM BASIS RHF RHF
> >
> > 4 20 0.28 2101 2102 2201 2202
> > 2300 2401 2501 2402 2502 2601
> > JOP(A) KOP(A) JOP(B) KOP(B)
> > KOP(AB) J(A) K(A) J(B) K(B) W(A)
> > 2602 3001 3101 3201
> > 3002 3102 3202 3301 3302 4000
> > W(B) OM(A) U(A) RM(A)
> > OM(B) U(B) RM(B) CPC(A) CPC(B) Y
> >
> > PROGRAMS * TOTAL SAPT SAPT HF INT
> > SAPT HF INT
> > CPU TIMES * 0.65 0.15 0.00 0.06 0.01
> > 0.00 0.08 0.12
> > REAL TIME * 1.44 SEC
> > DISK USED * 8.55 MB
> > GA USED * 0.00 MB (max) 0.00 MB (current)
> >
> >
> ***************************************************************************
> >*******************************************************
> >
> > HF-SCF HF-SCF
> > -2.86118413 -2.86118413
> >
> >
> ***************************************************************************
> >******************************************************* Variable memory
> > released
> >
> >
> > Thank you very much in advance. If you need any other information, please
> > let me known
> > Best regards
> > Cong Wang
> >
> > Ph. D. Student
> > Department of Chemistry
> > Laboratory for Instruction in Swedish
> > University of Helsinki
> > A.I. Virtanens plats 1
> > P.O. Box 55
> > FI-00014 University of Helsinki
> > FINLAND
>
> --
> --------------------------------------------------
> Andreas Hesselmann
> Institut für Physikalische und Theoretische Chemie
> Universität Erlangen
> Egerlandstraße 3
> 91058 Erlangen / Germany
> Phone: +49 9131/85-25021
> E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
> -------------------------------------------------
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> Molpro-user at molpro.net
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>
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