[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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