[molpro-user] basis sets

[Gerald Knizia]

On Wednesday 10 February 2010 16:35, mahesh kumar wrote:
> I would like to use a def2-TZVP basis set for Be, Mg, Zn with its
> corresponding density fitting basis in Molpro which not included in the
> Molpro basis set library. Presently I am using molpro 2009.1 version binary
> code. I would appreciate any help in this regard. 

I think they should be available in the basis set library; at least when the 
latest patches are applied. The following inputs works for me in the 
development version:

   memory,50,m;
   geometry={Be}
   basis=def2-tzvp
   df-ks,pbe,basis=def2-tzvp/jfit

   memory,50,m;
   geometry={Be}
   basis=def2-tzvp
   df-hf
   df-mp2

If you cannot patch up Molpro, you also have the option of specifying the 
basis sets manually.  The input can be directly obtained from
   http://bases.turbo-forum.com/TURBOMOLE_BASISSET_LIBRARY/tbl.html
in Molpro-compatible format. E.g.,
memory,50,m;
geometry={Be}
basis={
  ! BE def2-SVP
  s BE, 
515.18616125,77.511037595,17.552481693,4.8028940596,1.4516214316,.13281633620,.45837372213E-01
  
c,1.5, .55615307983E-02,.41190068062E-01,.17913378108,.44736716455,.42009581920
  p BE, 3.6316917145,.71695694366,.19541932860,.60515465890E-01
  c,1.3, -.29033998305E-01,-.16877854032,-.51403419628
set,dfjk
  ! BE def2-TZVP/JKFIT
  s BE, 
145.42535500,43.759339000,14.810954000,5.6210223000,2.3772683000,1.1092020000,0.56272400000,0.30447050000,0.17158580000,0.98056500000E-01
  c,1.4, 0.17030048260,0.40797801530,0.76631120560,0.46617466770
  p BE, 
13.964325300,4.5963247000,1.7195766000,0.71982320000,0.32928900000,0.15951950000,0.78826500000E-01
  c,1.3, 0.41683978250,0.70594351900,0.57261535410
  d BE, 2.4566484000,0.85308120000,0.29624180000,0.10287390000
  c,1.2, 0.13079692550,0.99140918110
  f BE, 0.70900800000,0.20257371400
}

df-rhf,basis=dfjk

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-- 
Gerald Knizia