[molpro-user] RS2C : numerical hessian evaluation

Ol Ga o.gaeurisco at gmail.com
Tue Jun 22 12:04:03 BST 2010

Dear Molpro Users and Developers,

Would I ask you please a general question (w/o example of input file)?

Is it required additional RAM for numerical hessian evaluation if
energy is calculated by means RS2C method in comparison with single
point energy RS2C calculation?
Is it possible to estimate how much? Is it possible to observe some
kind of I/O bottleneck if QDR infyniband is used?


PhD student Oleg Gadzhiev

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