[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.  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
>>>>>
>>>>
>>>
>>>
>>>
>>>
>>
>>
>>
>
>
>
>

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