Quantum chemistry calculations with python: S2 - DFT Basics - SCF, Optimization, Frequency.

Автор: Chemistry with code

Загружено: 2022-08-20

Просмотров: 4684

Описание: Files are available on Github at https://github.com/vinayak2019/python...

The recording from the workshop series Quantum chemistry with python. Session 2: DFT Basics - SCF, Optimization, Frequency. The basics of DFT - basis sets, DFT functional, SCF, and geometry optimization are explained.

Timestamps:
00:00:00 - Introduction to Series
00:04:40 - Running SCF calculation
00:09:30 - What are we doing? DFT functionals
00:26:17 - Understanding basis sets
00:46:27 - Geometry optimization
00:54:01- Frequency calculation

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Quantum chemistry calculations with python: S2 - DFT Basics - SCF, Optimization, Frequency.

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