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Chemistry
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Feodoran

I am a PhD student in theoretical chemistry and a huge Python fan.

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Top Posts (58) All Questions Answers | Votes Newest

13 While filling electrons, we follow Aufbau principle, but not while removing them. Why is this so? Apr 25 '17
12 Is it possible to find the ratio of isotopes only given the mean mass number? Jul 9 '17
11 Why must basis sets used in computations be non-orthogonal? Jul 21 '17
10 Can orbitals in a molecule be occupied via excitation like they can in atomic orbitals? Nov 13 '17
10 How to compute 2-electron integral for Hartree-Fock code? Jun 19 '17
10 How does optimizing the molecular orbital coefficients in CASSCF improve its multi-reference capabilties? May 18 '17
9 A comprehensive list of theoretical approximations that are used in computational chemistry May 7 '17
8 PBE vs. PBEPBE functional Jul 19 '17
7 The difference between CASSCF and MCSCF methods Jul 10 '18
7 Transforming AO basis electron repulsion integrals into molecular spin orbital basis? Jul 7 '17
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