15

Several computational workflow managers try to address exactly this problem in materials modeling. Besides helping orchestrating complex simulation workflows, they keep track of all the simulations (and how they are related) in a database. The Materials Project team uses the Fireworks package. The atomate package provides a high-level interface for the most ...


10

The answer by Kevin Jablonka is much more specific to matter modeling, but I wanted to point out that the screenshot example from Medea-VASP shown in the question, can be imitated almost exactly with most general schedulers (not specific to VASP) such as SLURM, PBS, LoadLeveler, Oracle Engine Grid, etc. The squeue command in SLURM will give output very ...


10

I recently had the same question. After emailing Gaussian support I was informed that the units are indeed $\sqrt{\text{km}/\text{mol}}$. From their reply I also believe that the derivatives are calculated with respect to the 3N-6 vibrational modes obtained through the application of the Sayvetz conditions as detailed in their whitepaper (Paragraph after Eqn....


8

iRASPA fast & beautiful visualization of porous materials (but not only) Features according to https://iraspa.org/iraspa/ structure creation and editing, creating high-quality pictures and movies, Ambient occlusion and high-dynamic range rendering, collage of structures, (transparent) adsorption surfaces, text-annotation, cell replicas and supercells, ...


5

I am the author of Chemcraft. Your job contains a 2-dimensional PES scan, and currently Chemcraft can visualize only 1-dimensional scans. I plan to implement support of 2d scans in future. It is unclear for me (please give me some advice), in what form should these scans be visualized: colored map, or 3-d surface which can be rotated, or simply the ...


5

Psi4 Psi4 (https://psicode.org/) is another open-source alternative (LGPL). I haven't used it myself but it supports CASSCF.


5

The other answers have already covered how to generate the formatted checkpoint file (.fchk). So in my answer I will attempt to explain how to use Multiwfn to get the electron densities from the .fchk file. First, download the software from http://sobereva.com/multiwfn/ . Then open the MultiWfn executable, and either type in the name of the .fchk file and ...


4

If you need to generate fchk files for other molecules, note that you can do this with a variety of quantum chemistry programs. In addition to Gaussian, also Q-Chem, Psi4, and my ERKALE program can do this for you, the last two being freely available open-source programs. For generating grid data from a fchk file, there is again a number of packages ...


3

.fchk are known as formatted checkpoint file, a proprietary file format used by GAUSSIAN software where the results of a calculation are saved. To obtain .fchk files, first, you need to have access to a licensed version of GAUSSIAN. It will produce a checkpoint file, .chk (checkpoint file in binary form). Then, you need to use an utility software called ...


3

DALTON For what I know also the Dalton suite is able to run CASSCF. It's also an open source software. You can find the tutorial to run CASSCF calculation here.


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