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#1 2019-05-14 14:54:10
- amanuv
- Member
- Registered: 2019-05-07
- Posts: 12
XMS-CASPT2 in OpenMolcas
Hi,
Is XMS-CASPT2 is available for OpenMolcas?
I am running calculation for Spin orbit coupling for Lanthanides, but the degeneracy is breaking at CASPT2 and MS-CASPT2 level. Using XMS-CASPT2 this can be avoided., described in following paper.
https://onlinelibrary.wiley.com/doi/ful … .201605102
I am trying XMUL in CASPT2 module instead of MULT, But, it is not working.
Is there any example input for XMS-CASPT2?
Any help will be appreciated.
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#2 2019-05-14 16:47:14
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: XMS-CASPT2 in OpenMolcas
It is. Tests standard/003 and standard/043 use XMUL.
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#3 2019-09-22 18:18:08
- moabe
- Member
- Registered: 2018-06-03
- Posts: 23
Re: XMS-CASPT2 in OpenMolcas
Dear all,
I am trying to perform XMS-CASPT2 calculation on top of the CASSCF optimized structure using OpenMolcas. But, it is terminated with this error: "I/O error when reading line." in the &CASPT2 module. I also tried Tests standard/003 and standard/043 using XMUL, but did not work. It seems it is not implemented yet. Any help would be greatly appreciated. Many thanks.
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#4 2019-09-23 14:34:50
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: XMS-CASPT2 in OpenMolcas
What do you mean "did not work"? Do you have an OpenMolcas version later than March 2019? The tests 003 and 043 are using XMS, so any correctly compiled build of (recent) OpenMolcas should support XMS.
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#5 2019-09-23 15:38:08
- moabe
- Member
- Registered: 2018-06-03
- Posts: 23
Re: XMS-CASPT2 in OpenMolcas
Dear Ignacio,
I am using version 2018. I will update it to the latest version. However, I think with the previous versions one has to introduce the number of XMS groups, like this:
&CASPT2
XMUL
1
3 1 2 3
End of inputwhere the first 1 is referring to the number of XMS groups. For me, it works. Although, it the output file it does not say anything that it is XMS calculations, the energies are slightly different from the MS calculations, as they should be.
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#6 2019-09-23 15:53:57
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: XMS-CASPT2 in OpenMolcas
Yes, previous versions had different syntax, and different bugs 
(see https://gitlab.com/Molcas/OpenMolcas/me … uests/124)
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