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 What exactly is meant by 'multi-configurational' and 'multireference'? Oct 24 '18
14 While filling electrons, we follow Aufbau principle, but not while removing them. Why is this so? Apr 25 '17
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
10 How does optimizing the molecular orbital coefficients in CASSCF improve its multi-reference capabilties? May 18 '17
9 The difference between CASSCF and MCSCF methods Jul 10 '18
9 A comprehensive list of theoretical approximations that are used in computational chemistry May 7 '17
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