fit_my_ecp

Software to fit ECPs for the boundary on a QM/MM calculation with ChemShell

Name		Name	Last commit message	Last commit date
Latest commit History 3 Commits
DFT_Program.h		DFT_Program.h
Functions.cpp		Functions.cpp
Functions.h		Functions.h
Gamess_UK.cpp		Gamess_UK.cpp
Gamess_UK.h		Gamess_UK.h
Genetic.cpp		Genetic.cpp
Genetic.h		Genetic.h
Gradients.cpp		Gradients.cpp
Gradients.h		Gradients.h
History.cpp		History.cpp
History.h		History.h
IO.cpp		IO.cpp
IO.h		IO.h
LICENSE		LICENSE
Linear.cpp		Linear.cpp
Linear.h		Linear.h
Main.cpp		Main.cpp
Makefile		Makefile
Newton_Raphson.cpp		Newton_Raphson.cpp
Newton_Raphson.h		Newton_Raphson.h
Nwchem.cpp		Nwchem.cpp
Nwchem.h		Nwchem.h
Outputs.cpp		Outputs.cpp
Outputs.h		Outputs.h
Powells.cpp		Powells.cpp
Powells.h		Powells.h
Punch.cpp		Punch.cpp
Punch.h		Punch.h
README.md		README.md
Structures.h		Structures.h
Utils.cpp		Utils.cpp
Utils.h		Utils.h
lbfgs.h		lbfgs.h

logsdail/fit_my_ecp