Greetings, I'm currently working on implementing my own Hartree-Fock (and later DFT) code. I was wondering if there is a database for the solutions of the overlap-, Fock-matrix, etc. Integrals for the different basis sets (e. g. STO-3G, STO-6G, 6-311G)? Thanks in advance! submitted by /u/Wheelyman99 [link] [comments]

Hi everyone, happy Friday! I am looking to build a high-throughput automated DFT workflow. I have come across pymatgen and AiIDA. Has anyone got any experience using these softwares/building a HT automated DFT workflow and could advise whether it is worth starting from scratch? Thanks! submitted by /u/longsightdon [link] [comments]

Hi, I'm a master’s student in computational chemistry and machine learning. I originally studied materials engineering but switched to comp chem because I'm more interested in software and coding, and I want to keep my options open for tech jobs if I can't find work in comp chem. I've been diving into quantum chemistry, molecular dynamics, and electronic structure methods, but…