User neco

neco

Member for 2 years, 5 months
Last seen more than a month ago

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My interests are quantum chemistry, density functional theory, and machine learning.

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Oct 20
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Jun 18

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Disciplined

Aug 29, 2021
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Aug 26, 2021
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Aug 26, 2021

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density-functional-theory

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orbitals

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gaussian

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basis-sets

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quantum-chemistry

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What does machine learning learn about DFT?

Aug 5, 2022

Artificial intelligence is a hot topic, but should I pursue it if I'm interested in Matter Modeling?

Aug 9, 2022

Critical difference and roles of Slater- and Gaussian-type orbitals

Jun 19, 2021

External potential in the Hohenberg-Kohn map

Jun 29, 2021

Accuracy trade-off between energy and density in DFT calculations

Oct 17, 2021

How can I find the parameters in a basis set?

Dec 17, 2021

The number of orbitals in Gaussian/GAMESS log file

Jan 28, 2022

Too large value of s-orbital in near nucleus

Feb 6, 2022

Replacement from minimizing the energy to solving the KS equation (or eigenvalue problem)

Sep 20, 2021

Is the number of basis functions same in the different atoms in the 6-31G basis set?

Jun 19, 2021