8 votes
Accepted

Why is the planewave codes ecosystem healthier on free/opensource software adoption, when compared to codes supporting atom-centered orbitals?

Disclaimer: These are just some observations; I don't claim to know the answer to this question. There's a lot of overlap between both camps, but I think people tend to stick mostly with one kind of ...
leopold.talirz's user avatar
5 votes

Is there some free software to do Frank-Condon analysis?

FCBand FCBand is a Python package for simulating vibronic bands of electronic absorption spectroscopy using the Franck-Condon displaced harmonic oscillator (FC-DHO) models. These models are suitable ...
Antonio de Oliveira-Filho's user avatar
5 votes

Is there some free software to do Frank-Condon analysis?

LEVEL For a diatomic molecule, LEVEL can calculate all Franck-Condon factors (FKF): $$ |\langle \psi_{v,J} | \psi_{v^\prime,J^\prime}\rangle|^2\tag{1}, $$ between rovibrational levels $(v,J)$ of one ...
Nike Dattani - No Free Time's user avatar
5 votes
Accepted

Are there any free or free quantum chemistry codes which can apply an external field gradient?

OpenMolcas Inhomogenous external fields in OpenMolcas If you would like to do quantum chemistry calculations, such as RHF-CCSD(T), for a molecule with an inhomogenous external field, E(x,y,z), then ...
Nike Dattani - No Free Time's user avatar
4 votes

Rendering Vector Graphics Images

There are some issues with the "Atom coloring must intuitively". First, how can we think of an intuitive color for an atom? Second, each program has different color schemes that can be used ...
Camps's user avatar
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