[molpro-user] {SPAM}? A question about obtaining C6 coefficient from SAPT calculation
Andreas Hesselmann
andreas.hesselmann at chemie.uni-erlangen.de
Thu Mar 4 16:47:44 GMT 2010
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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