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.
eclair-wu Goto Github PK
Name: YIXUAN WU
Type: User
Bio: THU Undergraduate Student