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oimeitei
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quemb
QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
Apache License 2.0
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Feat: support density fitting
#8
mscho527
closed
9 months ago
0
Set optimize flag for fcidump function
#7
mscho527
closed
11 months ago
0
Add a few lines about conda installation
#6
mscho527
closed
11 months ago
0
Add simple example for IO functions
#5
mscho527
closed
11 months ago
0
Add function to output fragment Hamiltonian in fcidump format
#4
mscho527
closed
12 months ago
0
Add docstrings for front-facing functions
#3
mscho527
closed
1 year ago
0
Add libint2pyscf function
#2
mscho527
closed
1 year ago
0
Create LICENSE
#1
oimeitei
closed
2 years ago
0
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