Run file in external software - understanding the Manual

In the Avogadro Manual at Extensions Menu - Avogadro, under MENUS > Extension Menu > Running Gaussian, it says “Then clicking generate will let you save the file to your computer, so you can ran the file in external software.” Does this mean that a commercial (paid) software such as Gaussian is needed for carrying out the task? Among the listed software in the Extension Menu such as GAMESS, Abinit, Dalton, GAMESS-UK, Gaussian, MOLPRO, MOPAC, NWChem, PSI4, Q-Chem, and LAMMPS, are any of them open source (free) while can be used for ab initio and/or DFT calculations? Thanks,
Also, besides the Menu at Preface - Avogadro, are there any other documents that can assist the use of Avogadro (except for computational chemistry textbook)?

Yes, Avogadro may prepare the input files for these programs, but for computation*) you need these other programs. Some are both freely available as well open source (e.g., PSI4, NWChem). Others you may use freely only in academia (e.g., MOPAC, however not for ab initio), or only with a payed subscription (e.g., Gaussian; more likely your school has it running on a computer cluster if they opted for a license, than you doing the purchase). Consult each program’s web site, and equally ask colleagues/teachers in your school what they use.

In varying quality, you may find tutorials using Avogadro on youtube by searching “Avogadro program”. An example is this video. Note that the elder videos use Avogadro rather than the contemporary branch leading to Avogadro2. In addition to this user forum, specific questions to theory/execution of the computations may be addressed on (though equally compiled some resources for entering quantum chemistry, too).

*) There are some simpler tasks e.g., geometry optimizations by force fields OpenBabel may perform for you as well. The video channel computational chemistry of TMP Chem offers some insight how these work.

Thank you very much, Thomas. The information you provided is very helpful,

ORCA, GAMESS and SIESTA are free for academic use, so you can try them. But for DFT calculations on a structure of reasonable size (not CO or NH3, for example) you will need a substantial amount of computational resources.

Good to know that GAMESS is among the free (for academics). I was thinking to download that, but was hesitating because it looks it does not have a discussing forum like Avogadro. Thanks for the information. I will try that.

The fine print (here) states there would be a discussion board on Google groups. It is not not as much public as the forum here, but it would be worth to try if contacting the moderators once suffices to gain access.

In case this channel were defunct, a (more public) discussion board like one just here (about Avogadro) bundles the individual interested into a community. This need not to be instead of existing resources, rather than a complementary avenue.

One example for this is the discussion channel about Fortran. Possibly like with other programming language, the discussion is ongoing how to stay visible among other (perhaps more general purpose) languages like C and Python, if (in regard of rankings like Tiobe’s monthly index) action should focus e.g., on stackoverflow. But discussion shows at least two aspects: a) there is a good number of interested consulting both resources to address questions and provide answers, because b) the premise of the two differs (quick answer if one is in the rut vs. questions requesting deeper insight/tutorial-like or more open-ended threads «future plans for the language».

If you identify a good discussion board for Gaussian, you may give back to the community of Avogadro and add the address in this thread.

I am not very familiar with GAMESS, but ORCA development looks more active. Completely new version 5.0.x was published recently. ORCA also has a very detailed manual.

Thanks Thomas and Iamkaant! I will explore the suggested places, and be happy to share information that may be useful. A good news, my school installed HyperChem on my computer. I will focus on that for some time.

Orca is a great program and they contributed to Avogadro 1.x development. I’m hopeful we can work on some mutual efforts for Avogadro 2 as well.

Orca also has an active user forum: ORCA Forum - Portal

Many of these programs are good at different things. GAMESS has some very useful effective fragment methods (EFP, FMO, etc.) for dealing with larger systems.

There is also a tutorial for using Avogadro with ORCA, a recent paper on that and even an Avogadro version with specific add-ons for ORCA.

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