Molcas Forum

lwang

Member

Registered: 2024-10-14

Posts: 16

Analytical gradient with cholesky decomposition

Dear all,
I'm trying to do geometric optimization in RASSCF with Cholesky decomposition, it uses numeric gradients during the calculations, and I wonder how to convert this to an analytic gradient?
Enter the following：

&GATEWAY
coord =c.XYZ
 basis =Aug-cc-pvdz
 group = C1
>>> EXPORT MOLCAS_MAXITER = 500
>>> DO WHILE
&SEWARD
    CHOL
&RASSCF
   Charge = 0
   spin=1
   nActEl=12 0 0
   Ras2=12
   ciroot =1 1 1
   Rlxroot=1
 &SLAPAF
 >>> END DO

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: Analytical gradient with cholesky decomposition

Do not use Cholesky, use RICD instead.

lwang

Member

Registered: 2024-10-14

Posts: 16

Re: Analytical gradient with cholesky decomposition

Okay, thank you. Then I would like to ask you, when I use the keyword "RICD", do I still need to add the keyword "DoAnalytical" to SEWARD?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: Analytical gradient with cholesky decomposition

Not with any reasonably recent OpenMolcas version. Best way to be sure is to try, though.