Multiwfn forum

zander_z

Member

Registered: 2024-05-02

Posts: 5

GAMESS TDA-DFT Support

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: GAMESS TDA-DFT Support

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

zander_z

Member

Registered: 2024-05-02

Posts: 5

Re: GAMESS TDA-DFT Support

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: GAMESS TDA-DFT Support

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

zander_z

Member

Registered: 2024-05-02

Posts: 5

Re: GAMESS TDA-DFT Support

Got it! Thanks for your reply!