bug in cipt2

Dr. Paolo Celani celani at indy4.theochem.uni-stuttgart.de
Sat Mar 23 11:27:34 GMT 2002


Hi

In the present implementation CIPT2 does not allow to perform multistate
calculation but only single state, single reference calculations like for example

refstate,1,2
state,1,2

for the second root.
I placed an explicit trap to block multistate calculations in previous versions of the code
but I must have removed it inadvertently as I worked to later versions.
I will make a patch as soon as possible to stop immediately a CIPT2
calculation involving more than 1 reference/state.

Sorry for the inconvenience.

Paolo Celani






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