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Re: Molecule dissociation

sanya
sanya@photonics.ru


Probably, you should increase the active space or include more states in state-averaging.
See our previous discussion: http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8264-1324+00.htm and http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8266-71+00.htm
We may look at your CASSCF outputs, but there is no universal prescription.
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