[molpro-user] A question about density-fitting in SAPT
cong.wang
cong.wang at helsinki.fi
Tue May 5 13:58:41 BST 2009
Glen,
Hi!
Many thanks for your reply. There still several problem exists.
First, I try to use your input, the output file complains
*****************
cannot find default basis VTZ for atomic number 2 type=FIT
context=JKFIT attributes=
ERROR EXIT
CURRENT STACK: MAIN
************
It seems there's no JK fit basis for Helium in Molpro. (a) If I try to
skip DF-HF treatment, just do DF-MP2-FIT, modify the input like that
***************
r=5.6
geometry={nosym; he1; he2,he1,r}
basis={
default,avdz
set,mp2fit
default,avdz/mp2fit (by the way, is that should be mp2fit or jkfit)
}
!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;intermol,ca=$ca,cb=$cb,fitlevel=3
dfit,basis_mp2=mp2fit,cfit_scf=3}
***************
The output file complains for
******
Memory available: 7272627 words
? Error
? Basis set not found
? The problem occurs in load_basis
ERROR EXIT
CURRENT STACK: MAIN
******
What is the reason for that and how to solve this problem?
(b) Try do find a JK fit basis set, (although density fitting in HF
may not very helpful than DF-DFT/MP2) Turbomole claim they have a
universal JK basis set for
he def2-QZVP
he def2-QZVPP
he def2-TZVP
he def2-TZVPP
he small
he d-aug-cc-pVDZ
he d-aug-cc-pVTZ
he d-aug-cc-pVQZ
he d-aug-cc-pV5Z
all these cases (?!)
I try to import this JK basis as
input file
*****
r=5.6
geometry={nosym; he1; he2,he1,r}
basis={
default,avdz
set,jkfit
default,TM/jkfit
set,mp2fit
default,avdz/mp2fit
}
TM={
s HE, 66.205029000,13.171713600,3.1622361000,0.81536220000
c,1.1, 0.53033986000E-01
c,2.2, 0.39465220220
c,3.3, 0.91729877120
c,4.4, 1.0000000000
p HE, 9.6128819820,3.2042939700,1.1643102000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
c,3.3, 1.0000000000
d HE, 7.6739799000,0.98779470000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
}
!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;intermol,ca=$ca,cb=$cb,fitlevel=3
dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
*********
The output file complains
******
TM={
s HE, 66.205029000,13.171713600,3.1622361000,0.81536220000
c,1.1, 0.53033986000E-01
c,2.2, 0.39465220220
c,3.3, 0.91729877120
c,4.4, 1.0000000000
p HE, 9.6128819820,3.2042939700,1.1643102000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
c,3.3, 1.0000000000
d HE, 7.6739799000,0.98779470000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
}
...skipping...
Unknown command or directive C
Unknown command or directive P
Unknown command or directive C
Unknown command or directive C
Unknown command or directive C
Unknown command or directive D
Unknown command or directive C
Unknown command or directive C
12 input errors found
? Error
? Input errors!
? The problem occurs in check_input
ERROR EXIT
*********
What is the reason for that? and how to solve this problem?
Thank you very much
Best regards
Cong Wang
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
2009/5/4 Glen Jenness <grj3+ at pitt.edu>:
> Cong,
> The problem is that you didn't specify the jkfit basis set in your basis
> input area. So if you wanted to use aug-cc-pVDZ (just as an example) your
> basis input area should look something like:
>
> basis={
> default,avdz
> set,jkfit
> default,vtz/jkfit
> set,mp2fit
> default,avdz/jkfit
> }
>
> So if your basis is avxz (where x=d,t,q etc.) then jkfit is v(x+1)z and
> mp2fit is avxz.
>
> Glen
>
>> Dear everyone,
>>
>> Hello!
>>
>> I have a question about density-fitting in SAPT in molpro 2006,
>> according to the manual,
>> http://www.molpro.net/info/current/doc/manual/node410.html
>>
>> "For this one may use the input:
>>
>> {sapt;intermol,ca=$ca,cb=$cb,fitlevel=3
>> dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
>> "
>>
>> Suppose "this one" refer to
>> http://www.molpro.net/info/current/doc/manual/node407.html
>>
>> therefore I made such an input
>> *********************************************************************
>> r=5.6
>> geometry={nosym; he1; he2,he1,r}
>> basis=avqz
>>
>> !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;intermol,ca=$ca,cb=$cb,fitlevel=3
>> dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
>> *********************************************************************
>>
>> The output tells me
>>
>> ***************************
>> PROGRAM * SAPT Authors: A. Hesselmann, G. Jansen, 2003
>>
>> (Calculation of intermolecular interaction energy contributions
>> for single-determinant wave-functions)
>>
>> Monomer A wave function in record 2101.2
>> Monomer A electrostatic potential in record 1001.3
>> Monomer B wave function in record 2102.2
>> Monomer B electrostatic potential in record 1002.3
>> Overlap matrix in record 1000.3
>>
>> Factor for nonlocal exchange: 1.000000
>> Print factor: 0
>> Density fitting level: 3
>> Level of calculation: 3
>>
>> CPKS solver: 1
>> CPKS convergence threshold: 0.10000000E-05
>> CPKS maximumb number of iterations: 50
>>
>> Occupied space for monomer A: 1
>> Virtual space for monomer A: 91
>>
>> Occupied space for monomer B: 1
>> Virtual space for monomer B: 91
>>
>> Memory available: 7272627 words
>> ? Error
>> ? Basis set JKFIT not found
>> ? The problem occurs in load_basis
>>
>> ERROR EXIT
>> CURRENT STACK: MAIN
>>
>> *********************************
>> Seems there's some problem in the JKFIT basis, then, actually what is
>> "this one" in the manual, what is the reason for that? how to solve
>> this problem?
>>
>> Thank you very much
>> Best regards
>> Cong Wang
>>
>> 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
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>
More information about the Molpro-user
mailing list