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Wychh

I generally find that the stack overflow moderators are no longer helpful and are over zealous. The other stack communities are great though.

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  • Last seen Feb 19 at 10:06

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12 What do the rows and columns of a Fock matrix represent? Jul 9 '20
11 How to calculate the Fock matrix in the molecular orbital basis PySCF? Jul 16 '20
9 Normalization constant and Roothaan Equations Aug 31 '20
9 PySCF: eigenvalues, non-integer occupation, CISD calculations, and frozen lists Aug 20 '20
9 Geometry optimization for n-layers in VASP Aug 18 '20
8 Semi-canonicalisation vs canonicalisation of the Fock matrix and orbitals Aug 18 '20
8 The correlation energy from frozen natural orbtials (FNOs) using CCSD and MPBT(2)? Jun 3 '20
7 PySCF: Implementing SHCI frozen argument Sep 30 '20
7 Monkhorst-Pack, Gamma-centred and gamma only Sep 11 '20
6 Why is my quantum chemistry software not printing as many 2e- integrals as I expect? Sep 2 '20
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