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FermiQC
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Fermi.jl
Fermi quantum chemistry program
MIT License
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criteria for oda damping value
#142
thudjx
opened
4 months ago
1
MCSCF structure
#141
SMchemi
closed
5 months ago
0
OutOfMemoryError ?
#140
Nick-Mul
opened
10 months ago
1
CompatHelper: bump compat for TensorOperations to 4, (keep existing compat)
#139
github-actions[bot]
opened
1 year ago
0
Question
#138
Nick-Mul
opened
1 year ago
1
CompatHelper: bump compat for Strided to 2, (keep existing compat)
#137
github-actions[bot]
opened
1 year ago
0
energy difference
#136
maartenvd
opened
1 year ago
1
CompatHelper: add new compat entry for KrylovKit at version 0.6, (keep existing compat)
#135
github-actions[bot]
opened
1 year ago
0
New tag - 0.5.0
#134
gustavojra
opened
2 years ago
1
CompatHelper: bump compat for PrettyTables to 2, (keep existing compat)
#133
github-actions[bot]
opened
2 years ago
0
TBLIS issue
#132
MarkoHorbatsch
opened
2 years ago
1
FCI + Fix to DirectRHF
#131
gustavojra
closed
2 years ago
1
CompatHelper: add new compat entry for KrylovKit at version 0.5, (keep existing compat)
#130
github-actions[bot]
opened
2 years ago
0
Gradient macro for general finite differences and analytic RHF gradients
#129
hfmull
closed
2 years ago
4
CompatHelper: bump compat for Molecules to 0.3, (keep existing compat)
#128
github-actions[bot]
opened
2 years ago
0
Separating Vnuc from Fermi.Molecule for coming gradient work
#127
hfmull
closed
2 years ago
1
IntegralHelper -- Generating Integrals
#126
gustavojra
opened
2 years ago
0
CompatHelper: bump compat for Molecules to 0.2, (keep existing compat)
#125
github-actions[bot]
opened
2 years ago
0
CompatHelper: bump compat for GaussianBasis to 0.3, (keep existing compat)
#124
github-actions[bot]
opened
2 years ago
0
Tblis purge
#123
gustavojra
closed
2 years ago
1
Molecular Hamiltonian as LinearMap?
#121
msmerlak
opened
2 years ago
2
supporting AtomsBase
#120
rkurchin
opened
2 years ago
3
RHF with H2 errors
#119
mtfishman
opened
2 years ago
7
Non-concrete `Atom` types in `Molecule`
#118
thchr
opened
2 years ago
3
One- and two-body integrals from Hartree-Fock
#116
mtfishman
closed
2 years ago
1
Documentation
#115
gustavojra
closed
2 years ago
1
Major refactorization: AO Integrals moved into GaussianBasis.jl
#114
gustavojra
closed
2 years ago
2
Drop `deps/build.jl`
#113
carstenbauer
closed
2 years ago
4
Use libcint_jll instead of cmake in deps/build.jl (#111)
#112
carstenbauer
closed
2 years ago
1
libcint: use Julia Artifact libcint_jll.jl
#111
carstenbauer
closed
2 years ago
1
New tests and GaussianBasis.jl
#110
gustavojra
closed
2 years ago
1
CompatHelper: add new compat entry for LoopVectorization at version 0.12, (keep existing compat)
#109
github-actions[bot]
closed
2 years ago
0
CompatHelper: add new compat entry for Octavian at version 0.3, (keep existing compat)
#108
github-actions[bot]
closed
2 years ago
0
(T) improved, new implementations added
#107
gustavojra
closed
2 years ago
2
Desireble feature: Projected CC amplitudes
#106
gustavojra
opened
3 years ago
0
Orbitals objects are not within "best practices"
#105
gustavojra
opened
3 years ago
0
Reformulate `BasisSet` fields
#104
gustavojra
closed
2 years ago
1
Remove `molecule` from `IntegralHelper`
#103
gustavojra
opened
3 years ago
0
Separate `get_scf_alg` into `get_uhf_alg` and `get_rhf_alg`
#102
gustavojra
closed
2 years ago
0
Spin contamination
#101
gustavojra
opened
3 years ago
0
Finite Difference Gradients
#100
gustavojra
opened
3 years ago
0
CompatHelper: add new compat entry for "Memoize" at version "0.4"
#99
github-actions[bot]
closed
3 years ago
2
DF and SparseERI for UHF
#98
sgoodlett
closed
3 years ago
2
UHF implementation
#97
sgoodlett
closed
3 years ago
2
Improve Error messages
#96
gustavojra
closed
2 years ago
1
Base.show needs to pass io
#95
gustavojra
closed
3 years ago
0
More tests
#94
gustavojra
closed
3 years ago
1
CompatHelper: add new compat entry for "Strided" at version "1"
#93
github-actions[bot]
closed
3 years ago
1
CompatHelper: add new compat entry for "PrettyTables" at version "1"
#92
github-actions[bot]
closed
3 years ago
1
Tests for Integrals.jl
#91
gustavojra
closed
3 years ago
1
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