B..3.6 Change of the order of states and the defaults for computing the Davidson correction in multi-state MRCI

The previous way to compute the Davidson correction in multi-state MRCI could lead to non-continuous cluster corrected energies. This is now avoided by ordering the MRCI eigenstates according to increasing energy (previously they were ordered according to maximum overlap with the reference wavefunctions). Furthermore, additional options for computing the Davidson correction in multi-state calculations are added (for details see manual). The old behavior can be recovered using options SWAP,ROTREF=-1.



molpro@molpro.net 2018-09-25