This is a simple Hartree Fock code. This should only be used for testing. There are better SCF programs you should use (like NWChem, Molpro, Molcas, etc).
This code is a small C++ code that I built, based on Modern Quantum Chemistry bySzabo and Ostlund, as well as, notes from David Sherrill
Eigen was used for matrix equations and is needed to compile/run this code.
The PySCF/libcint libraries were used to create the 1e/2e integrals
Required:
mkdir build ; cd build
cmake ..
make
There is a sample input file (inputThere is a sample input file (input.inp).
I built this mostly to test stuff out. There are three functions in the input
- geometry
- basis
- scf
This is very similar to NWChem input formats. You will need the atom and XYZ coords in AU/BOHR
This is basic NWChem basis set format.
This is ONLY RHF. So no open shells (for now). You will need to add the option num_elec line in this block to input the number of electrons
The binary is QUILL.x and it will need an input file.
./QUILL.x input.inp
It will create a tmp/scratch directory from where you are running QUILL.x.
I tested these on a few compounds and it is about 10^-2 AU in energy from the results from PySCF. Obviously, PySCF would be better.
This code was mostly so I can play around with programming chemistry functions and getting my hands dirty. Possibly I would expand it to be more accurate and and more function.
Also, I wanted some program to play with other libraries and functions that others have made so I have a program to test.
Feel free to contact me about this code or anything else!
Charles Peterson - [email protected]
- v1.0.0
First major release of the code. Support a free flow input file
- v0.9.0
A begining test of the program with pre computed integrals