[molpro-user] {SPAM}? A question about obtaining C6 coefficient from SAPT calculation

cong.wang cong.wang at helsinki.fi
Thu Mar 4 16:23:03 GMT 2010


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
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