[molpro-user] Mixed derivatives in Numerical Hessian

Aleksandr Lykhin alexlykhin at gmail.com
Sat Feb 4 02:04:04 CET 2017

Does anybody know how Molpro calculates mixed derivatives using central
differences? It seems like it generates only two mixed displacements
instead of four, so the general formula cannot be applied directly.

Kind regards, Aleksandr O. Lykhin.
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