[molpro-user] Gradients with integral direct calculations
gabrielnfreitas at gmail.com
Mon Jun 24 02:05:42 BST 2013
Dear Molpro users / developers,
I'm trying to perform gradient calculations using gdirect option (integral
direct). Although single-point energies in the CCSD level runs just fine,
the program crashes when I ask for gradients/geometry optimization. I've
succeeded doing analytical gradients in HF or MP2 level with gdirect.
If I don't use gdirect but only use the "direct" option in the ccsd input
line, it doesn't crash, but .log file indicates that integrals are
calculated and stored for every new geometry. I don't know exatcly if the
CCSD code really reads this integrals in the disk for this case, but my
impression is that it does. In other words, it's not a integral direct
Does anyone know if it's possible to really perform an integral direct
gradient for CCSD/QCI method?
Thanks in advance,
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