Files

CUBE_FILES
Saved_data
xyz_files
- C2.txt
- H10.txt
- H14.txt
- H2.txt
- H2CO.txt
- H2COnosym.txt
- H2O.txt
- H2Onosym.txt
- H2nosym.txt
- HLiO.txt
- HNC7H14.txt
- LiH.txt
- M06-L.txt
- PCy3.txt
- PCy3Cl2Ru.txt
- benzene.txt
- butane.txt
- butene.txt
- femoco.txt
- heptane.txt
- heptene.txt
- hexane.txt
- hexene.txt
- hnc3h6_s0min_dzp.txt
- hnc5h10_s0min_dzp.txt
- hnc7h14_s0min_dzp.txt
- hnch2_s0min_dzp.txt
- irppy3.txt
- methgood.txt
- pentane.txt
- pentene.txt
- propene.txt
.gitignore
1normcalc.ipynb
OAOs.ipynb
OrbOpt_OneNorm.ipynb
Qubit_1norm_mistake.ipynb
README.md
Visualize_MO's.ipynb
animation.py
casci.py
clean_up.sh
module.py
official_opt_1norm.py
opt_1norm.py
opt_1norm_saad.py

H2.txt

First commit: Installation instructions with tutorial notebook

Oct 8, 2020

21e6858 · Oct 8, 2020