[molpro-user] A question about density-fitting in SAPT
Grant Hill
jghill at wsu.edu
Wed May 6 16:41:27 BST 2009
Cong,
Try putting your explicit basis definition within the basis block, e.g.
basis={
default,avdz
set,jkfit
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
p, He, 9.6128819820,3.2042939700,1.1643102000
d, He, 7.6739799000,0.98779470000
set,mp2fit
default,avdz/mp2fit
}
HTH,
Grant
On 6 May 2009, at 08:03, cwang at mappi.helsinki.fi wrote:
> 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)
>>>>>>>
>>>>>>>  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           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
>>>>>>>  Virtual  space for monomer A:  91
>>>>>>>
>>>>>>> Â Occupied space for monomer B: Â Â 1
>>>>>>>  Virtual  space for monomer B:  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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