[molpro-user] Basis input question

Elizabeth Krenske krenske at rsc.anu.edu.au
Wed May 2 06:06:59 BST 2007


Hello MolPro users,

I am having difficulty specifying a basis set for specific atoms in  
MolPro 2006.1.

I wish to use the cc-pVDZ basis set for hydrogen, and the aug-cc-pVDZ  
basis set with 2 additional d functions for silicon.

My input is as follows:
  ***,sih3
geometry={
zmat,angstrom;
Si1,0,0.,0.,0.0803530295
H2,0,1.4101305783,0.,-0.3749808045
H3,0,-0.7050652892,-1.2212089035,-0.3749808045
H4,0,-0.7050652892,1.2212089035,-0.3749808045}
basis={h=vdz;spd,si,avdz;c;d,si,0.6875;d,si,1.71875}
int
rhf

This leads to the error message:
Illegal basis input: H=VDZ
? Error
? Input error
? The problem occurs in bascop1

GA ERROR fehler on processor   0


Are you able to help me with this?


Many thanks
Elizabeth




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