Dear Dr. Hesselmann,<br><br>  I see, thank you very much!<br><br>Best regards<br>Cong Wang<br><br>Ph. D. Student<br>Department of Chemistry
<br>Laboratory for Instruction in Swedish
<br>University of Helsinki
<br>A.I. Virtanens plats 1
<br>P.O. Box 55
<br>FI-00014 University of Helsinki
<br>FINLAND

<br><br><div class="gmail_quote">On Thu, Mar 4, 2010 at 6:47 PM, Andreas Hesselmann <span dir="ltr"><<a href="mailto:andreas.hesselmann@chemie.uni-erlangen.de">andreas.hesselmann@chemie.uni-erlangen.de</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Cong,<br>
<br>
sorry, this is an experimental option which<br>
works only with the density-fitting SAPT.<br>
<br>
Best wishes,<br>
Andreas<br>
<div><div></div><div class="h5"><br>
<br>
<br>
<br>
On Thursday 04 March 2010 17:23, cong.wang wrote:<br>
> Dear everyone,<br>
><br>
>   Excuse me,<br>
><br>
>   I tried to obtain the C6 van der Waals coefficient from SAPT calculation<br>
> by molpro 2009. But I cannot find the coefficient in the output....<br>
><br>
>  The input file is<br>
><br>
> ********<br>
> r=5.6<br>
> symmetry,nosym<br>
> geometry={he1; he2,he1,r}<br>
> basis=avtz<br>
><br>
> !wf records<br>
> ca=2101.2<br>
> cb=2102.2<br>
><br>
> !monomer A<br>
> dummy,he2<br>
> {hf; save,$ca}<br>
> sapt;monomerA<br>
><br>
> !monomer B<br>
> dummy,he1<br>
> {hf; start,atdens; save,$cb}<br>
> sapt;monomerB<br>
><br>
> !interaction contributions<br>
> sapt,C6;intermol,ca=$ca,cb=$cb<br>
><br>
><br>
> ***********<br>
><br>
> The end of the output file said<br>
><br>
><br>
> ***************************************************************************<br>
>******************************************************* ....<br>
><br>
>  C6 dispersion coefficients requested<br>
><br>
>  Transform atomic integrals<br>
>  ==========================<br>
>  OOVV+OVOV integrals for monomer A<br>
>  1+2 quarter transformations finished<br>
>  3+4 quarter transformations finished<br>
>  JOP written to record    2101.4<br>
>  KOP written to record    2102.4<br>
><br>
><br>
>  OOVV+OVOV integrals for monomer B<br>
>  1+2 quarter transformations finished<br>
> 3+4 quarter transformations finished<br>
>  JOP written to record    2201.4<br>
>  KOP written to record    2202.4<br>
><br>
>  OVOV integrals for dimer AB<br>
>  1+2 quarter transformations finished<br>
>  3+4 quarter transformations finished<br>
>  KOP-AB written to record    2300.4<br>
><br>
>  J/K matrices for monomer A<br>
>  J/K matrices for monomer B<br>
>  W matrix for monomer A<br>
>  W matrix for monomer B<br>
><br>
>  CPU time for integrals:       0.05 sec<br>
><br>
><br>
>  Response calculations<br>
>  ---------------------<br>
><br>
>  Calculate response for monomer A<br>
><br>
>  Calculate response for monomer B<br>
><br>
>  E1pol<br>
>  -----<br>
>  Internuclear repulsion =       0.71428571<br>
>  E1pol =                       -0.00000509<br>
><br>
>  CPU time for E1pol:            0.00 sec<br>
><br>
><br>
>  E1exch<br>
>  ------<br>
>  E1exch =                       0.00003560<br>
><br>
>  CPU time for E1exch:           0.03 sec<br>
><br>
>  E1exch(S2) =                   0.00003560<br>
><br>
>  CPU time for E1exch(S2):       0.01 sec<br>
><br>
><br>
>  E2ind<br>
>  -----<br>
>  Induction B->A (unc) =        -0.00000036<br>
>  Induction B->A =              -0.00000040<br>
>  Induction A->B (unc) =        -0.00000036<br>
>  Induction A->B =              -0.00000040<br>
>  E2ind(unc) =                  -0.00000073<br>
>  E2ind =                       -0.00000080<br>
><br>
>  CPU time for E2ind:            0.00 sec<br>
><br>
><br>
>  E2exch-ind<br>
>  ----------<br>
>  E2exch-ind(A<-B) =             0.00000033<br>
>  E2exch-ind(B<-A) =             0.00000033<br>
>  E2exch-ind =                   0.00000066<br>
><br>
>  CPU time for E2exch-ind:       0.05 sec<br>
><br>
><br>
>  E2disp<br>
>  ------<br>
>  E2disp(unc) =                 -0.00004743<br>
>  E2disp =                      -0.00005799<br>
><br>
>  CPU time for E2disp:           0.00 sec<br>
><br>
><br>
>  E2exch-disp<br>
>  -----------<br>
>  E2exch-disp(unc) =             0.00000106<br>
>  E2exch-disp =                  0.00000138<br>
><br>
>  CPU time for E2exch-disp:      0.00 sec<br>
><br>
><br>
><br>
><br>
>  ===========<br>
>  IMW Results<br>
>  ===========<br>
>                            [mH]<br>
> [kcal/mol]      [kJ/mol]<br>
>  E1pol                  -0.00508724          ( -0.50872352E-02)<br>
> -0.0032         -0.0134<br>
>  E1exch                  0.03560471          (  0.35604713E-01)<br>
> 0.0223          0.0935<br>
>  E1exch(S2)              0.03560377          (  0.35603774E-01)<br>
> 0.0223          0.0935<br>
>  E2ind(unc)             -0.00072938          ( -0.72937542E-03)<br>
> -0.0005         -0.0019<br>
>  E2ind                  -0.00079864          ( -0.79863678E-03)<br>
> -0.0005         -0.0021<br>
>  E2ind-exch              0.00065964          (  0.65964494E-03)<br>
> 0.0004          0.0017<br>
>  E2disp(unc)            -0.04743370          ( -0.47433703E-01)<br>
> -0.0298         -0.1245<br>
>  E2disp                 -0.05799104          ( -0.57991039E-01)<br>
> -0.0364         -0.1523<br>
> ===========<br>
>  IMW Results<br>
>  ===========<br>
>                            [mH]<br>
> [kcal/mol]      [kJ/mol]<br>
>  E1pol                  -0.00508724          ( -0.50872352E-02)<br>
> -0.0032         -0.0134<br>
>  E1exch                  0.03560471          (  0.35604713E-01)<br>
> 0.0223          0.0935<br>
>  E1exch(S2)              0.03560377          (  0.35603774E-01)<br>
> 0.0223          0.0935<br>
>  E2ind(unc)             -0.00072938          ( -0.72937542E-03)<br>
> -0.0005         -0.0019<br>
>  E2ind                  -0.00079864          ( -0.79863678E-03)<br>
> -0.0005         -0.0021<br>
>  E2ind-exch              0.00065964          (  0.65964494E-03)<br>
> 0.0004          0.0017<br>
>  E2disp(unc)            -0.04743370          ( -0.47433703E-01)<br>
> -0.0298         -0.1245<br>
>  E2disp                 -0.05799104          ( -0.57991039E-01)<br>
> -0.0364         -0.1523<br>
>  E2disp-exch(unc)        0.00106129          (  0.10612946E-02)<br>
> 0.0007          0.0028<br>
>  E2disp-exch             0.00137972          (  0.13797185E-02)<br>
> 0.0009          0.0036<br>
><br>
>  E1tot                   0.03051748          (  0.30517478E-01)<br>
> 0.0191          0.0801<br>
>  E2tot                  -0.05675031          ( -0.56750313E-01)<br>
> -0.0356         -0.1490<br>
>  E1tot+E2tot            -0.02623283          ( -0.26232835E-01)<br>
> -0.0165         -0.0689<br>
><br>
><br>
><br>
> ***************************************************************************<br>
>******************************************************* DATASETS  * FILE<br>
> NREC   LENGTH (MB)   RECORD NAMES<br>
>               1      19        2.85       500      610      700<br>
> 900      950      970     1000      129      960     1100<br>
>                                           VAR    BASINP    GEOM    SYMINP<br>
> ZMAT    AOBASIS   BASIS     P2S    ABASIS      S<br>
>                                          1400     1410     1200     1210<br>
> 1080     1600     1650     1300     1700<br>
>                                            T        V       H0       H01<br>
> AOSYM     SMH    MOLCAS    ERIS     OPER<br>
><br>
>               2       4        0.43       700     1000     2101     2102<br>
>                                          GEOM     BASIS     RHF      RHF<br>
><br>
>               4      20        0.28      2101     2102     2201     2202<br>
> 2300     2401     2501     2402     2502     2601<br>
>                                         JOP(A)   KOP(A)   JOP(B)   KOP(B)<br>
> KOP(AB)   J(A)     K(A)     J(B)     K(B)     W(A)<br>
>                                          2602     3001     3101     3201<br>
> 3002     3102     3202     3301     3302     4000<br>
>                                          W(B)     OM(A)    U(A)     RM(A)<br>
> OM(B)    U(B)     RM(B)   CPC(A)   CPC(B)      Y<br>
><br>
>  PROGRAMS   *        TOTAL      SAPT      SAPT        HF       INT<br>
> SAPT        HF       INT<br>
>  CPU TIMES  *         0.65      0.15      0.00      0.06      0.01<br>
> 0.00      0.08      0.12<br>
>  REAL TIME  *         1.44 SEC<br>
>  DISK USED  *         8.55 MB<br>
>  GA USED    *         0.00 MB       (max)       0.00 MB       (current)<br>
><br>
> ***************************************************************************<br>
>*******************************************************<br>
><br>
>         HF-SCF          HF-SCF<br>
>      -2.86118413     -2.86118413<br>
><br>
> ***************************************************************************<br>
>******************************************************* Variable memory<br>
> released<br>
><br>
><br>
> Thank you very much in advance. If you need any other information, please<br>
> let me known<br>
> Best regards<br>
> Cong Wang<br>
><br>
> Ph. D. Student<br>
> Department of Chemistry<br>
> Laboratory for Instruction in Swedish<br>
> University of Helsinki<br>
> A.I. Virtanens plats 1<br>
> P.O. Box 55<br>
> FI-00014 University of Helsinki<br>
> FINLAND<br>
<br>
</div></div>--<br>
--------------------------------------------------<br>
Andreas Hesselmann<br>
Institut für Physikalische und Theoretische Chemie<br>
Universität Erlangen<br>
Egerlandstraße 3<br>
91058 Erlangen / Germany<br>
Phone:  +49 9131/85-25021<br>
E-Mail: <a href="mailto:andreas.hesselmann@chemie.uni-erlangen.de">andreas.hesselmann@chemie.uni-erlangen.de</a><br>
-------------------------------------------------<br>
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</blockquote></div><br>