Chemistry
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Feodoran
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theoretical chemist

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All Questions Answers
Score Newest
answer
25
What exactly is meant by 'multi-configurational' and 'multireference'?
Oct 24, 2018
answer
15
While filling electrons, we follow Aufbau principle, but not while removing them. Why is this so?
Apr 25, 2017
answer
14
The difference between CASSCF and MCSCF methods
Jul 10, 2018
answer
13
What is the difference between a configuration state function and a Slater determinant?
Apr 1, 2019
answer
13
Is it possible to find the ratio of isotopes only given the mean mass number?
Jul 9, 2017
answer
13
PBE vs. PBEPBE functional
Jul 19, 2017
answer
12
How to compute 2-electron integral for Hartree-Fock code?
Jun 19, 2017
answer
12
Why must basis sets used in computations be non-orthogonal?
Jul 21, 2017
answer
11
How does optimizing the molecular orbital coefficients in CASSCF improve its multi-reference capabilties?
May 18, 2017
answer
10
Can orbitals in a molecule be occupied via excitation like they can in atomic orbitals?
Nov 13, 2017
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Dealing with common misconceptions
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combining functools.lru_cache with multiprocessing.Pool
16
Numpy: Multiplying large arrays with dtype=int8 is SLOW
13
Add fields dynamically to WTForms form
11
How to manage a peewee database in a separate module?

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