[molpro-user] A question about density-fitting in SAPT
cwang at mappi.helsinki.fi
cwang at mappi.helsinki.fi
Wed May 6 16:03:10 BST 2009
Glen,
Hi,
Many thanks for your reply, I try to add the comma before the
angular momentum, still the same problem exists, here is the whole
output file :(
Sorry for trouble you
Best regards
Cong
CPU=Opteron 2600.401:2600.401:2600.401:2600.401 MHz
mxmblk= 64 mxmbln= 64 ncache= 16384 mindgm= 11 mindgv= 33
mindgc= 4 mindgl= 4 mindgr= 1 noblas=0 nroll=2 minvec=7
default implementation of scratch files=df
***,
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}
Variables initialized (517), CPU time= 0.01 sec
Commands initialized (293), CPU time= 0.01 sec, 437 directives.
Default parameters read. Elapsed time= 0.06 sec
Checking input...
Unknown command or directive S
Unknown command or directive C
Unknown command or directive C
Unknown command or directive C
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
CURRENT STACK: MAIN
**********************************************************************************************************************************
PROGRAMS * TOTAL
CPU TIMES * 0.14
REAL TIME * 0.20 SEC
DISK USED * 0.00 MB
**********************************************************************************************************************************
Quoting "Glen Jenness" <grj3+ at pitt.edu>:
> Cong,
> So there are a couple things for you to do.
>
> I tried it myself, and there is no jk fitting basis sets for helium-there
> is however mp2 fitting basis sets. Unfortunately, if you want to use
> density fitting in your DFT-SAPT you'll need to have a jkfit basis set.
> The reason for this is in the following paper:
>
> @ARTICLE{Hesselmann2005,
> author = {A. He{\ss}elmann and G. Jansen and M. Sch\"{u}tz},
> title = {Density-functional theory-symmetry-adapted intermolecular
> perturbation theory with density fitting: A new efficient method to
> study intermolecular interaction energies},
> journal = {The Journal of Chemical Physics},
> year = {2005},
> volume = {122},
> pages = {014103},
> number = {1},
> doi = {10.1063/1.1824898},
> url = {http://link.aip.org/link/?JCP/122/014103/1}
> }
>
> In short, the jk basis sets are used for everything but dispersion, and
> mp2 is used for dispersion and exchange dispersion (basically, jkfit is
> for anything that's not correlation, and mp2fit is for anything that is
> correlation).
>
> For your second issue, I believe this is a formating issue. Try adding a
> comma between the angular momentum type and the atom label:
>
> TM={
> s,HE,66.205029000,13.171713600,3.1622361000,0.81536220000
> ....
> }
>
> Glen
>
>
>
>>
>> Thank you, take your time :)
>>
>> Cong
>>
>> Quoting "Glen Jenness" <grj3+ at pitt.edu>:
>>
>>> Cong,
>>> I'll take a look, but I'm going to be slighty busy all day. Hopefully I
>>> can respond to you by tonight :)
>>>
>>> Glen
>>>
>>>
>>>> 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. Â 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,
>>>>>>
>>>>>> Â Hello!
>>>>>>
>>>>>> Â 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
>>>>>>
>>>>>> ***************************
>>>>>> Â PROGRAM * SAPT Â Â Â Authors: A. Hesselmann, G. Jansen, 2003
>>>>>>
>>>>>> Â (Calculation of intermolecular interaction energy contributions
>>>>>> Â for single-determinant wave-functions)
>>>>>>
>>>>>> Â Monomer A wave function in record Â Â Â Â Â Â 2101.2
>>>>>> Â Monomer A electrostatic potential in record Â 1001.3
>>>>>> Â Monomer B wave function in record Â Â Â Â Â Â 2102.2
>>>>>> Â Monomer B electrostatic potential in record Â 1002.3
>>>>>> Â Overlap matrix in record Â Â Â Â Â Â Â Â Â Â Â 1000.3
>>>>>>
>>>>>> Â Factor for nonlocal exchange: Â Â 1.000000
>>>>>> Â Print factor: Â 0
>>>>>> Â Density fitting level: Â 3
>>>>>> Â Level of calculation: Â Â 3
>>>>>>
>>>>>> Â CPKS solver: Â Â 1
>>>>>> Â CPKS convergence threshold: Â 0.10000000E-05
>>>>>> Â CPKS maximumb number of iterations: Â Â 50
>>>>>>
>>>>>> Â Occupied space for monomer A: Â Â 1
>>>>>> Â Virtual Â space for monomer A: Â 91
>>>>>>
>>>>>> Â Occupied space for monomer B: Â Â 1
>>>>>> Â Virtual Â space for monomer B: Â 91
>>>>>>
>>>>>> Â Memory available: Â Â Â Â Â Â Â Â Â Â Â Â Â Â 7272627
>>>>>> words
>>>>>> Â ? Error
>>>>>> Â ? Basis set JKFIT not found
>>>>>> Â ? The problem occurs in load_basis
>>>>>>
>>>>>> Â ERROR EXIT
>>>>>> Â CURRENT STACK: Â Â Â MAIN
>>>>>>
>>>>>> *********************************
>>>>>> Seems there's some problem in the JKFIT basis, then, actually what is
>>>>>> "this one" in the manual, Â 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
>>>>>
>>>>
>>>
>>>
>>>
>>>
>>
>>
>>
>
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