Khimich
khimich@kinet.chem.msu.ru
Is there any possibility to control the states at CASSCF geometry optimization. That is to get a table:
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STATE # 1 ENERGY = -1214.146872142
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.950122 22220000
13 -0.107148 20220002
23 0.092395 21120011
31 0.069926 21120011
60 -0.121004 22020020
123 0.052942 20220101
124 0.050188 11220101
125 -0.068702 02220101
325 -0.134439 02220200
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at each point of optimization