TPA cross-section with CCSD and Cholesky decomposition

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Addiw7
Posts: 77
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

TPA cross-section with CCSD and Cholesky decomposition

Post by Addiw7 » 08 Jun 2016, 18:58

Dear Dalton Experts,

I read through the manual for Dalton 2015 and I struggle to understand whether it is possible to perform CCSD calculations with Cholesky decomposition.
More precisely I want to calculate TPA cross sections. I attach outputs from two jobs.
The one that I did not use the

Code: Select all

**CHOLESKY
keyword completed successfully. However, when I use this keyword, the CC equations do not converge.

So does CCSD even work with Cholesky decomposition? I can see that there is section in manual on CC2 and CCSD(T) but not CCSD.

Best regards,
Dawid Grabarek
Attachments
cholesky.out
(46.69 KiB) Downloaded 440 times
no-cholesky.out
(87.41 KiB) Downloaded 407 times

alfredo
Posts: 11
Joined: 02 Sep 2013, 15:25
First name(s): Alfredo
Middle name(s): Manuel
Last name(s): Sánchez de Merás

Re: TPA cross-section with CCSD and Cholesky decomposition

Post by alfredo » 08 Jun 2016, 20:11

Dear Dawid,

You can use Cholesky-decomposed two-election integrals only for (LR-)CC2, but not for CCSD or CCSD(T). In fact, Cholesky decomposition can be used in CCSD(T) only to factorize the orbital energy denominators.

Best

Alfredo

Addiw7
Posts: 77
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: TPA cross-section with CCSD and Cholesky decomposition

Post by Addiw7 » 11 Jun 2016, 09:28

Thank you Alfredo!

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