Nimbus
Lightweight (restricted) Hartree-Fock program to calculate the wavefunction of the molecular orbitals. The output of the program are a series of density files which can be converted to wavefront object using the den2obj tool.
Compilation instructions
Nimbus has the following dependencies:
- Boost
- Eigen3
- TCLAP
To compile, run the following commands:
https://github.com/ifilot/nimbus.git
cd den2obj
mkdir build
cd build
cmake ../src
make -j5
Usage
Note that nimbus needs to be run from its build folder (see compilation instructions) in order to find the basis set files.
./nimbus -i ../molecules/co.in
Optional settings
-r gridpoint resolution for the wavefunction amplitude files (default = 0.1)
-b unit cell resolution (default = 10.0)
For more information
./nimbus --help