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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2020-02-21 15:50:10
- danielreta
- Member
- Registered: 2020-02-21
- Posts: 7
How to use Resolution of Identity decomposition in CASPT2?
Hi,
I am having issues with discontinuous XMS-CASPT2 energy profiles when distorting along normal modes. I had a similar problem at a CASSCF level when using the Cholesky integral decomposition, which got resolved when using RI approach. Given that RI fixed the CASSCF energy profiles, I am wondering if there is any way to indicate RI within the XMS-CASPT2. Currently, the output prints
Cholesky algorithm in CASPT2 = 1
Thank you in advance.
Dani
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#2 2020-02-24 10:01:04
- stefabat
- Member
- Registered: 2019-12-02
- Posts: 12
Re: How to use Resolution of Identity decomposition in CASPT2?
Hi Dani,
Are you asking for Cholesky decomposition at any point during your calculation (e.g. in gateway or seward)?
If yes, which keyword are you using?
If not, you can dismiss that output statement in the CASPT2 code, it does not actually imply that you are using Cholesky.. That print-out will be removed in a soon-to-come update of the CASPT2 module unless explicitly asking for Cholesky.
Also, which version of OpenMolcas are you using? There was a bug in the XMS-CASPT2 code before April of last year, thus if you have an older version than that date, the bug could be responsible for the discontinuity.
Cheers
Stefano
Last edited by stefabat (2020-02-24 10:51:08)
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