Chemistry
Feodoran
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theoretical chemist

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19
What exactly is meant by 'multi-configurational' and 'multireference'?
Oct 24 '18
15
While filling electrons, we follow Aufbau principle, but not while removing them. Why is this so?
Apr 25 '17
14
The difference between CASSCF and MCSCF methods
Jul 10 '18
13
Is it possible to find the ratio of isotopes only given the mean mass number?
Jul 9 '17
12
What is the difference between a configuration state function and a Slater determinant?
Apr 1 '19
12
Why must basis sets used in computations be non-orthogonal?
Jul 21 '17
12
How to compute 2-electron integral for Hartree-Fock code?
Jun 19 '17
11
PBE vs. PBEPBE functional
Jul 19 '17
11
How does optimizing the molecular orbital coefficients in CASSCF improve its multi-reference capabilties?
May 18 '17
10
Can orbitals in a molecule be occupied via excitation like they can in atomic orbitals?
Nov 13 '17
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Dealing with common misconceptions
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17
combining functools.lru_cache with multiprocessing.Pool
13
Numpy: Multiplying large arrays with dtype=int8 is SLOW
11
Add fields dynamically to WTForms form
9
How to manage a peewee database in a separate module?

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