Susi Lehtola

Member for 3 years, 7 months
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one-topic-per-answer

149/100 score

18/20 answers

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Answers

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Score Activity Newest

22

Materials Modeling with Raspberry Pi?

May 30, 2020

21

How does the Hartree-Fock method improve on Hartree after considering the wavefunction that takes the anti-symmetry property into account?

May 28, 2020

21

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

Jun 20, 2020

18

What are the pitfalls for new users of DFT?

Jul 18, 2020

17

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?

May 28, 2020

Questions

Score Activity Newest Views

16

What's the best quantum chemistry output parser for the command line?

Aug 7, 2021

8

Gaussian-n test sets in machine readable format?

Aug 6, 2020

7

Open source FCI solvers for exact diagonalization of the many-electron Hamiltonian

Nov 24, 2021

5

Correct expressions for one-center Gaussian radial two-electron integrals

Nov 17

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density-functional-theory

551

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83

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quantum-chemistry

253

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36

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basis-sets

215

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34

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computational-chemistry

201

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31

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software

172

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18

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Reputation

+40

Reintegrate calculation results from ORCA using finer grid?

+10

Correct expressions for one-center Gaussian radial two-electron integrals

+10

Correct expressions for one-center Gaussian radial two-electron integrals

+10

Unrestricted Hartree-Fock : Density matrices initialization

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density-functional-theory

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Sep 28
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Jun 16, 2020

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