[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
More information about the Molpro-user
mailing list