MOLPRO——SA-CASSCF 和MRCI 下面对OH基团的基态和第一激发态进行态平均CASSCF及随后的MRCI计算。计算使用了全部价活性空间。 ***,OH include procedures geometry=–O;H,O,1.83˝ set,symmetry=[2,3,1],spin=1 ! 2Pix,2Piy,和2Sigma+态 runmrci ! SA-CASSCF和MRCI http://www.molpro.net/info/cur...
（1）这不是CASSCF计算，你做的是SA-CASSCF计算，5个根态平均，每个根权重是0.2，这是ORCA算多个根...
我参照手册做了O2分子的SA-CASSCF的计算，对于O2分子来说，它的基态是三重态且只有一种电子组态，输入...
This paper reviews basic results from a theory of thea prioriclassical probabilities (weights) in state-averaged complete active space self-consistent field (SA-CASSCF) models. It addresses how the classical probabilities limit the invariance of the self-consistency condition to transformations of the ...
It is proposed that a canonical (Boltzmann) weighting scheme makes the self-consistency condition invariant with respect to configurational transformations that act locally on the support of the equilibrated SA-CASSCF ensemble. This is illustrated with a complete active space valence-bond (CASVB) ...
各位老师和计算大佬们，在下在用Molpro做一个对称性为C1的分子的SA-CASSCF计算，我的分子对称性为C1，...