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writing the Cartesian force constant matrix from a 'freq' job
- acapobia12
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3 months 3 weeks ago #1449
by acapobia12
writing the Cartesian force constant matrix from a 'freq' job was created 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
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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- Mihaly Kallay
3 months 3 weeks ago #1450
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic writing the Cartesian force constant matrix from a 'freq' job
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".
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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3 months 3 weeks ago #1451
by acapobia12
Replied by acapobia12 on topic writing the Cartesian force constant matrix from a 'freq' job
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!
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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