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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. $\endgroup$
    – Greg
    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. $\endgroup$ 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. $\endgroup$
    – Tyberius
    Dec 7, 2020 at 1:15
  • $\begingroup$ I've finally gave up and used Gaussian, since my university has a license. $\endgroup$ 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? $\endgroup$ Feb 28, 2021 at 5:19

1 Answer 1

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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

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*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

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