Matter Modeling
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Wychh's user avatar
Wychh's user avatar
Wychh
  • Member for 2 years, 4 months
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All Questions Answers
Score Newest
question
20
What is a Padé approximant?
Aug 12, 2021
question
12
For DFT and Hartree-Fock, how can we know that we have a true minimum? Is there an equivalent to the "frequency analysis" for geometry optimization?
Jul 28, 2021
question
12
What do the rows and columns of a Fock matrix represent?
Jul 9, 2020
answer
12
Geometry optimization for n-layers in VASP
Aug 18, 2020
answer
11
Monkhorst-Pack, Gamma-centred and gamma only
Sep 11, 2020
question
11
How to calculate the Fock matrix in the molecular orbital basis PySCF?
Jul 16, 2020
question
9
PySCF: eigenvalues, non-integer occupation, CISD calculations, and frozen lists
Aug 20, 2020
question
9
Normalization constant and Roothaan Equations
Aug 31, 2020
question
8
Semi-canonicalisation vs canonicalisation of the Fock matrix and orbitals
Aug 18, 2020
question
8
The correlation energy from frozen natural orbtials (FNOs) using CCSD and MPBT(2)?
Jun 3, 2020
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15
Attempted relative import with no known parent package
7
What are computed energies in DFT and FF methods relative to?
6
High-temperature DFT

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