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#1 2020-06-22 05:25:20
- aleks
- Member
- Registered: 2020-06-20
- Posts: 1
Seminumerical Hessian calculation
Hi,
I was trying to calculate the MCPDFT Hessian in OpenMolcas but it turns out that McKinley doesn't recognize the MCPDFT type of WF. I'm wondering, if there is a way to compute a seminumerical Hessian from the MCPDFT analytical gradient that is already available?
Alex
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#2 2020-06-22 12:42:04
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Seminumerical Hessian calculation
Try:
>Do While
&SEWARD
&MCPDFT
&SLAPAF
Numerical
Iterations = 0
> End DoYou may need to increase the value of MOLCAS_MAXITER
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