Multiwfn forum / GAMESS TDA-DFT Support

Re: GAMESS TDA-DFT Support

dummy@example.com (zander_z) — Thu, 27 Mar 2025 14:57:49 +0000

Got it! Thanks for your reply!

Re: GAMESS TDA-DFT Support

dummy@example.com (sobereva) — Thu, 27 Mar 2025 04:00:58 +0000

Unfortunately, MR-SF- and SF- variants of TDDFT have not been explicitly supported yet.

Re: GAMESS TDA-DFT Support

dummy@example.com (zander_z) — Thu, 27 Mar 2025 03:07:15 +0000

Thanks Tian for the confirmation! Does it support MR-SF-TDDFT result? I tried to generate NTOs or natural orbitals but ended up with errors (please see below). I also attached the example output file (MRSF.zip).
Thank you for your help!

6
Note: This file is recognized as a GAMESS-US output file
There are 3 excited states, loading basic information...

forrtl: severe (64): input conversion error, unit 10, file /pscratch/sd/z/zz/./test.gms
Image PC Routine Line Source
multiwfn 0000000002017E4B Unknown Unknown Unknown
multiwfn 0000000002048A00 Unknown Unknown Unknown
multiwfn 00000000020466E3 Unknown Unknown Unknown
multiwfn 000000000098130E Unknown Unknown Unknown
multiwfn 00000000009A55F9 Unknown Unknown Unknown
multiwfn 00000000009682C6 Unknown Unknown Unknown
multiwfn 00000000008543A7 Unknown Unknown Unknown
multiwfn 000000000042B922 Unknown Unknown Unknown
libc-2.31.so 000015519E19524D __libc_start_main Unknown Unknown
multiwfn 000000000042B829 Unknown Unknown Unknown

Re: GAMESS TDA-DFT Support

dummy@example.com (sobereva) — Tue, 25 Mar 2025 14:10:29 +0000

Dear Zander,

In fact TDA case is supported. Previously I didn't explicitly test compatibility with TDA, I just made a test, Multiwfn load the information correctly.

Best,

Tian

GAMESS TDA-DFT Support

dummy@example.com (zander_z) — Tue, 25 Mar 2025 02:31:17 +0000

Dear Tian,

I would like to generate NTOs of MR-SF-TDDFT from GAMESS. According to the GAMESS, this is only implemented in TDA approximation. However, the multiwfn manual states that the TDA from GAMESS is not supported. Will this be considered in multiwfn in near future? If not, I would try to implement the NTO for the GAMESS TDA result myself. Would you mind to share the reason or concern why GAMESS TDA was not supported by multiwfn?

Thanks,
Zander