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I'm running a series of calculation for nonlinear chromophores. The general pipeline is geometry optimization (B3LYP/def2-TZVP) -> Frequencies -> Hyperpolarizability calculation (M06-2X (or CAM-B3LYP or MP2)/aug-cc-TZVP).

At the moment I plan to run Orca for optimization and frequencies because it is faster and GAMESS-US for hyperpolarizability, but I want to switch to the software that can do both tasks.

I can run anything that is free (at least for academia) and can be parallelized. Please help me find a suitable software, I could only think of NWChem/LSDalton (but that's also two separate codes).

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    $\begingroup$ Just out of curiosity: why is it a problem running two different (free) software? It doesn't seem very difficult to automate your workflow. $\endgroup$ Commented Dec 5, 2020 at 18:16
  • $\begingroup$ It's mostly my perfectionism, it would be better to reformulate the question as "What is a good software for DFT and MP2 calculations of hyperpolarizability with various functionals?". AFAIK Orca can calculate only polarizability. $\endgroup$ Commented Dec 6, 2020 at 6:20
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    $\begingroup$ I haven't used this program, so I wouldn't consider this a full answer, but Dalton should be able to do frequencies and hyperpolarizability. $\endgroup$ Commented Dec 7, 2020 at 1:15
  • $\begingroup$ I've finally gave up and used Gaussian, since my university has a license. $\endgroup$ Commented Jan 23, 2021 at 13:27
  • $\begingroup$ Maybe you can give a self-answer showing how you did it in GAUSSIAN, with minimalistic input files for the things that your questions asked for? $\endgroup$ Commented Feb 28, 2021 at 5:19

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So I've used Gaussian as it is one of the few codes that can calculate hyperpolarizability for a lot of DFT functionals.

My input is very staightforward, hope it will help someone.

%NProcShared=24 %mem=192Gb %Chk=optfreq.chk #P B3LYP/Def2TZVP Opt Freq Optfreq 0 1 *Here goes initial geometry* --Link1-- %NProcShared=24 %mem=192Gb %OldChk=optfreq.chk %Chk=polar.chk #P M062X/aug-cc-pVDZ Guess=Read Geom=Checkpoint GFINPUT POP(Regular, NBO) Polar Polar 0 1
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