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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 (66) All Questions Answers | Votes Newest

14 While filling electrons, we follow Aufbau principle, but not while removing them. Why is this so? Apr 25 '17
13 What exactly is meant by 'multi-configurational' and 'multireference'? Oct 24 '18
12 Why must basis sets used in computations be non-orthogonal? Jul 21 '17
12 Is it possible to find the ratio of isotopes only given the mean mass number? Jul 9 '17
11 How to compute 2-electron integral for Hartree-Fock code? Jun 19 '17
10 What is the difference between a configuration state function and a Slater determinant? Apr 1
10 Can orbitals in a molecule be occupied via excitation like they can in atomic orbitals? Nov 13 '17
9 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 According to MO theory, why is the dilithium cation more stable than the dilithium anion? Oct 23 '18
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