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My main purpose is to simulate excited state calculations on a molecule with Time Dependent DFT.

I am looking for free software that makes input files for GAMESS. I have tried Avogadro and it works fine (in Extensions> GAMESS > Input Generator > Advanced tab) but it can not make TD-DFT input codes.

I also checked the recommended software by the Gordon Group (here) and tried installing some of them but couldn't install Gabedit at all (I was unable to compile the binary, maybe because I am using Mac OS X Yosemite). I also tried WebMO but it is available just on iTunes for iOS.

What I need is a software that makes the input code interactively to avoid possible errors.

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  • $\begingroup$ personally, I export .xyz from Avogadro and use primitive bash script $\endgroup$ – permeakra Nov 6 '14 at 18:26
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If you can give me the requisite keywords for TD-DFT in GAMESS, it's not hard to add that to Avogadro

I've never done TDDFT in GAMESS because I use other programs, but given a link to the docs, it's easy enough to enable more drop-down menus.

That said, you can interactively edit the text in the Avogadro input for any quantum program (not just GAMESS).

enter image description here

If you don't want to use Avogadro, the "native" program for GAMESS is MacMolPlt which was developed in the Gordon group itself. I haven't checked, but I'd assume it supports TDDFT options, since it enables pretty much everything else in GAMESS.

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  • $\begingroup$ @Aug I suggest you jump on Geoff's generous offer as soon as possible. He can fix you up with an Avagadro update that may meet what you require. $\endgroup$ – LordStryker Nov 6 '14 at 21:34
  • $\begingroup$ Wow! I just noticed your profile, you are developer of the Avogadro and I think I've found a gold mine! Here is what I am looking for:I want to simulate reaction of Methylene Blue in Excited state( MB+ *) with some amines.I need to set up TDDFT but it is a little confusing as TDDFT=EXCITE needs DFTTYP= functional and I think it must be in RHF/UHF.Case becomes more complicated if I want to use Transitional states or Analytic nuclear gradients available in $TDDFT.I know that I can type the input commands in Avogadro but it would be awesome if it was available as some menus ( to avoid mistakes ) $\endgroup$ – Aug Nov 7 '14 at 2:47
  • $\begingroup$ @Aug I'll point out that there is an Avogadro mailing list and people can ask questions there or submit feature requests. I'll see what I can do, for at least common sorts of jobs. $\endgroup$ – Geoff Hutchison Nov 7 '14 at 4:04
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If you want to use Gabedit, it's in Homebrew. Just brew install gabedit after you install Homebrew. I just installed it without issue on Yosemite and it was pretty fast. It seems to have a lot of options for GAMESS, but it's been a long time since I've done computational chem, so I can't tell you whether it has all the TD-DFT options. I didn't get any weird errors or anything, so it seems to run fine.

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  • $\begingroup$ Thanks! yes I have used Homebrew and it said installation is complete but the problem is I can not find the installed software ! It is not in Application folder and a spotlight search brings up nothing! How do you run it? $\endgroup$ – Aug Nov 7 '14 at 2:49
  • $\begingroup$ Just type gabedit into the terminal; it doesn't make an application bundle. $\endgroup$ – Michael DM Dryden Nov 7 '14 at 2:51

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