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** Manual parallelization of frequency calculations by computing Hessian in parts **
GrEv

grevgen13@gmail.com

Hello,I wonder if there is an option to calculate particular components of the Hessian matrix, from (a) particular atom(s). Such an option would be useful to parallelize frequency calculations, by 1) computing Hessian in parts on different machines, 2) merging together the $VIB sections from those calculations, and 3) restarting the calculation to diagonalize Hessian to obtain frequencies and normal modes. This would speed up frequency calculations very much.

Best regards,

Evgeniy

Tue Dec 13 '16 11:49am

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