automative script to run TDDFT-ris calculation#4
automative script to run TDDFT-ris calculation#4John-zzh wants to merge 2 commits intoORCAQuantumChemistry:mainfrom
Conversation
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Hi Join-zzh, your script is really nice! I think it would be great for the script library! I just have a few comments that I think should happen before we add it.
Dimitris |
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Hi Dimitris, thanks for detailed checking! BTW, in ORCA, I think it's hard to make TDDFT-ris significantly faster than RIJCOSX , because the MO orbital truncation in the exchange ERI are necessary to relax the RIJK N^4 scaling pain. |
Usage: put the "ris.bas" or "ris+p.bas" file in the working directory, and use this script to run TDDFT-ris calculation.
The SCF part is same any usual SCF calculations. In the TD part, the script uses the user-define minimal JK fitting basis , "ris.bas", and turned off the XC kernel. I would not expect TDDFT-ris has too much speedup compared with RIJCOSX in ORCA, becasue COSX is N^3 and ris (RIJK) is N^4. I only observed a factor of 4 speedup in a 38 atoms system with def2-TZVP basis.
However, TDDFT-ris (and its variant, rid) was originally developed as the initial guess and preconditioner to help Davidson algorithm in TDDFT converge faster. There are many tricks to further speedup the TDDFT-ris itself, such as truncating the high energy obital pairs in the exchange term (not the Coulomb term), so that the initial guess and preconditioner is cheap enough to really help reduce the overall TDDFT cost.
Reference,