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First to answer and accepted with score of 10 or more. This badge can be awarded multiple times.

Susi Lehtola

17.9k35 silver badges87 bronze badges

earned this badge 24 times.

Molecular orbitals and active space

Awarded Sep 7 at 16:06

What is the impact of the orientation of a molecule in cartesian coordinates to molecular properties?

Awarded Aug 9, 2022 at 8:57

What does it mean when the first order correction energy is 0?

Awarded Apr 28, 2022 at 4:01

Energy cut-off test meaning in atomic-like basis functions' DFT

Awarded Jan 11, 2022 at 5:10

What is static correlation, actually?

Awarded Nov 22, 2021 at 6:41

DFT functionals from MP2 methods

Awarded Jul 24, 2021 at 13:25

What unit of energy does PySCF use?

Awarded Jul 10, 2021 at 16:15

References for Molecular Dynamics?

Awarded Jul 1, 2021 at 20:26

I generated Wannier centers but am having trouble understanding how they relate to the atoms in my system: there are more Wannier centers than atoms?

Awarded Jun 22, 2021 at 9:05

Which basis set should be used for a system that contains both anions and cations?

Awarded Feb 1, 2021 at 19:12

What is the precise location of the grid points/voxels in a Gaussian .cube file?

Awarded Oct 10, 2020 at 13:49

PySCF: Implementing SHCI frozen argument

Awarded Oct 2, 2020 at 16:28

PySCF: atomic basis Fock matrix changes after mo_coeff update

Awarded Sep 17, 2020 at 3:08

Does increasing Lennard-Jones cutoff means higher accuracy?

Awarded Jul 30, 2020 at 20:57

One-center two-electron integrals between 1s STO

Awarded Jul 28, 2020 at 22:21

How to interpret molden AO/MO coefficients?

Awarded Jul 23, 2020 at 10:11

What are the pitfalls for new users of DFT?

Awarded Jul 23, 2020 at 7:33

Predicting linear dependencies in a basis set in advance of calculating any integrals

Awarded Jul 18, 2020 at 0:15

Orbitals in full CI and DFT with true functional

Awarded Jul 9, 2020 at 17:27

What are the applications of chemical graph theory?

Awarded Jun 29, 2020 at 19:07

Is there a set of updated, comprehensive benchmarks for speed comparison between different quantum chemistry packages?

Awarded Jun 22, 2020 at 18:42

Since MKL is not optimized for AMD hardware, should I use a math library specific to AMD, or would an open-source one be just as good?

Awarded Jun 22, 2020 at 13:07

What programs can do electron integrals and SCF calculations with more than one CPU?

Awarded Jun 22, 2020 at 9:27

Materials Modeling with Raspberry Pi?

Awarded Jun 1, 2020 at 15:47

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