James Fitzpatrick j.fitzpatrick at bristol.ac.uk
Wed Aug 8 18:12:30 BST 2001

Dear Users,

I am trying to use the optg command when trying to find the equilibirum
position of the ground and first excited states of di and triatomic 
molecules. In the manual, as I understand it you can use the optg 
routine in a CI calculation even though it cannot use the analytical 
derivative method. Is this true? When I try it the calculation crashes,
It of course works fine at HF and CAS level with vtz and vqz basis.

J Fitzpatrick.
James Fitzpatrick 
School Chemistry
Cantock's Close
Bristol BS8 1TS
Office: 0117 928 9938
Lab : 0117 928 8187
j.fitzpatrick at bristol.ac.uk

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