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learning-journey

As a tiro in theoretical chemistry, I hope to use this repository to record my learning journey.
Now include HF/RHF/UHF/CIS/FCI/PBC-HF using intergals in Pyscf and a simple NVE/NVT MD by myself.
(PBC-HF follows Qiming's tutorial)
Futher plan: DMRG/TDHF/CCSD/MP2/X2C/EOMCC.

YIXUAN WU's Projects

pyscf icon pyscf

Yixuan's branch, just a learning tool of quantum chemistry

visualization-subprogram-in-cfour icon visualization-subprogram-in-cfour

It's a project accomplished in Lan Cheng's group during my summer research. I independently implement the visualization of NTO/NDO (spinor) after relativistic EOMCC calculation. Just a record.

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