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BasisSets
BasisSets
 
 
DensityFunctionals
DensityFunctionals
 
 
Grids
Grids
 
 
SAP
SAP
 
 
examples
examples
 
 
tools
tools
 
 
Aliases.h
Aliases.h
 
 
AtoIntGradients.cpp
AtoIntGradients.cpp
 
 
AtoIntGradients.h
AtoIntGradients.h
 
 
AtomicIntegrals.cpp
AtomicIntegrals.cpp
 
 
AtomicIntegrals.h
AtomicIntegrals.h
 
 
CoupledPerturbed.cpp
CoupledPerturbed.cpp
 
 
CoupledPerturbed.h
CoupledPerturbed.h
 
 
DensityFunctional.cpp
DensityFunctional.cpp
 
 
DensityFunctional.h
DensityFunctional.h
 
 
Gateway.cpp
Gateway.cpp
 
 
Gateway.h
Gateway.h
 
 
GridGeneration.cpp
GridGeneration.cpp
 
 
GridGeneration.h
GridGeneration.h
 
 
GridIntegrals.cpp
GridIntegrals.cpp
 
 
GridIntegrals.h
GridIntegrals.h
 
 
HFGradient.cpp
HFGradient.cpp
 
 
HFGradient.h
HFGradient.h
 
 
HFHessian.cpp
HFHessian.cpp
 
 
HFHessian.h
HFHessian.h
 
 
HartreeFock.cpp
HartreeFock.cpp
 
 
HartreeFock.h
HartreeFock.h
 
 
InitialGuess.cpp
InitialGuess.cpp
 
 
InitialGuess.h
InitialGuess.h
 
 
LICENSE
LICENSE
 
 
Libint2.cpp
Libint2.cpp
 
 
Libint2.h
Libint2.h
 
 
LinearAlgebra.cpp
LinearAlgebra.cpp
 
 
LinearAlgebra.h
LinearAlgebra.h
 
 
MBPT.h
MBPT.h
 
 
Multiwfn.cpp
Multiwfn.cpp
 
 
Multiwfn.h
Multiwfn.h
 
 
NuclearRepulsion.cpp
NuclearRepulsion.cpp
 
 
NuclearRepulsion.h
NuclearRepulsion.h
 
 
OSQP.c
OSQP.c
 
 
OSQP.cpp
OSQP.cpp
 
 
OSQP.h
OSQP.h
 
 
OccupationGradient.cpp
OccupationGradient.cpp
 
 
OccupationGradient.h
OccupationGradient.h
 
 
Optimization.cpp
Optimization.cpp
 
 
Optimization.h
Optimization.h
 
 
PointGroups.cpp
PointGroups.cpp
 
 
PointGroups.h
PointGroups.h
 
 
README.md
README.md
 
 
Symmetry.cpp
Symmetry.cpp
 
 
Symmetry.h
Symmetry.h
 
 
bo3h3.inp
bo3h3.inp
 
 
c18.inp
c18.inp
 
 
h2o.inp
h2o.inp
 
 
main.cpp
main.cpp
 
 
makefile
makefile
 
 
sphere_lebedev_rule.cpp
sphere_lebedev_rule.cpp
 
 
sphere_lebedev_rule.hpp
sphere_lebedev_rule.hpp
 
 

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Chinium

A computational quantum chemistry package.

Wanna build it up to a versatile one from scratch, but no guarantee.

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A computational quantum chemistry package

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