[molpro-user] A question about analytical gradient for DF-LQCISD

Cong Wang cwang at chem.helsinki.fi
Tue Nov 22 17:06:44 GMT 2011

Dear everyone,

  From the manual,

  "Energy gradients are available for LMP2, DF-LMP2, DF-SCS-LMP2, and
LQCISD (in the latter case only for LOCAL=1, i.e. the local
calculation is simulated using the canonical program, and savings only
result from the reduced number of pairs). "

  Seems there is no analytical gradient for DF-LQCISD. Excuse me, if
this is correct, will there be any analytical gradient for
density-fitting local correlated method beyond MP2 in MOLPRO In a
foreseeable future?

Thank you very much in advance
with kindest regards
sincerely yours
Cong Wang

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