writing the Cartesian force constant matrix from a 'freq' job

  • acapobia12
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1 month 5 days ago #1449 by acapobia12
Dear MRCC experts,

does MRCC write the Hessian matrix after a 'freq' computation, related, e.g., to the standard orientation? If so, where is the Hessain matrix printed? If not, is there a key/option in MINP that enables the writing of the Hessian matrix on a file, like, e.g., the FCMFINAL file of CFOUR?

Thank you in advance for your kind assistance.

Amedeo Capobianco

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  • kallay
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1 month 5 days ago #1450 by kallay
Dear Amedeo,
Unfortunately, the Hessian is not saved. You can print out the Cartesian Hessian in subroutine freqdrv by printing out variable hessian before comment line "Mass weight the Hessian".

Best regards,
Mihaly Kallay

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  • acapobia12
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1 month 5 days ago #1451 by acapobia12
Thank you very much for your quick and kind reply. I will try your tip. Meanwhile, as a (sub-optimal) workaround, I used the CFOUR interface.

That is a sub-optimal workaround because your code (alone) is incredibly fast!

I want to congratulate all developers for the excellent work!

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