Dear everyone,<br><br> Excuse me,<br><br> 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....<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> 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] [kcal/mol] [kJ/mol]<br> E1pol -0.00508724 ( -0.50872352E-02) -0.0032 -0.0134<br>
E1exch 0.03560471 ( 0.35604713E-01) 0.0223 0.0935<br> E1exch(S2) 0.03560377 ( 0.35603774E-01) 0.0223 0.0935<br> E2ind(unc) -0.00072938 ( -0.72937542E-03) -0.0005 -0.0019<br>
E2ind -0.00079864 ( -0.79863678E-03) -0.0005 -0.0021<br> E2ind-exch 0.00065964 ( 0.65964494E-03) 0.0004 0.0017<br> E2disp(unc) -0.04743370 ( -0.47433703E-01) -0.0298 -0.1245<br>
E2disp -0.05799104 ( -0.57991039E-01) -0.0364 -0.1523<br>===========<br> IMW Results<br> ===========<br> [mH] [kcal/mol] [kJ/mol]<br>
E1pol -0.00508724 ( -0.50872352E-02) -0.0032 -0.0134<br> E1exch 0.03560471 ( 0.35604713E-01) 0.0223 0.0935<br> E1exch(S2) 0.03560377 ( 0.35603774E-01) 0.0223 0.0935<br>
E2ind(unc) -0.00072938 ( -0.72937542E-03) -0.0005 -0.0019<br> E2ind -0.00079864 ( -0.79863678E-03) -0.0005 -0.0021<br> E2ind-exch 0.00065964 ( 0.65964494E-03) 0.0004 0.0017<br>
E2disp(unc) -0.04743370 ( -0.47433703E-01) -0.0298 -0.1245<br> E2disp -0.05799104 ( -0.57991039E-01) -0.0364 -0.1523<br> E2disp-exch(unc) 0.00106129 ( 0.10612946E-02) 0.0007 0.0028<br>
E2disp-exch 0.00137972 ( 0.13797185E-02) 0.0009 0.0036<br> <br> E1tot 0.03051748 ( 0.30517478E-01) 0.0191 0.0801<br> E2tot -0.05675031 ( -0.56750313E-01) -0.0356 -0.1490<br>
E1tot+E2tot -0.02623283 ( -0.26232835E-01) -0.0165 -0.0689<br> <br> <br> **********************************************************************************************************************************<br>
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br> 1 19 2.85 500 610 700 900 950 970 1000 129 960 1100 <br> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S <br>
1400 1410 1200 1210 1080 1600 1650 1300 1700 <br> T V H0 H01 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 2300 2401 2501 2402 2502 2601 <br>
JOP(A) KOP(A) JOP(B) KOP(B) KOP(AB) J(A) K(A) J(B) K(B) W(A) <br> 2602 3001 3101 3201 3002 3102 3202 3301 3302 4000 <br>
W(B) OM(A) U(A) RM(A) OM(B) U(B) RM(B) CPC(A) CPC(B) Y <br> <br> PROGRAMS * TOTAL SAPT SAPT HF INT SAPT HF INT<br>
CPU TIMES * 0.65 0.15 0.00 0.06 0.01 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> HF-SCF HF-SCF <br> -2.86118413 -2.86118413<br> **********************************************************************************************************************************<br>
Variable memory released<br><br><br>Thank you very much in advance. If you need any other information, please 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><br><br><br>