Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Some general questions on CP-MCSCF and options related to computing 2e-integrals



I am interested in details of gradient calculations in the case of SA-MCSCF. Usually CP-MCSCF equations should be solved to get gradients for a particular state in the case of its SA-MCSCF description. Is this avoided in FF through the use of semi-numerical differentiation over the weight?

Another general question, is 'fastints' still used (on) for inttyp=hondo? This is somehow unclear from the manual.


Best regards,

[ Previous ] [ Next ] [ Index ]           Tue Apr 25 '17 2:23pm
[ Reply ] [ Edit ] [ Delete ]           This message read 43492 times