Hartree Fock App

Table of contents

• General info
• Setup
• Input file
• H2O orbital

General info

Calculates energies and drows plot of molecular orbitals for small and medium molecules, for nucleons: H to Ca, Ti and Fe.

Setup

First you need to download and install armadillo. You can download this from: http://arma.sourceforge.net/download.html

Next install it:

1. You will need cmake

$ sudo apt-get install cmake

2. If not present already, install LAPACK and BLAS:

$ sudo apt-get install liblapack-dev
$ sudo apt-get install libblas-dev

3. Open terminal into the directory that was created by unpacking the Armadillo archive Type:

$ cmake .
$ make
$ sudo make install

After this you can download repository:

$ git clone https://github.com/piotrfutymski/Hartree-Fock-App-Linux.git
$ cd Hartree-Fock-App-Linux
$ cmake .
$ make

To run script you will need matplotlib and tornado:

$ pip install matplotlib
$ pip install tornado

Now you can run bash script with example input like this:

$ chmod +x HF.sh
$ ./HF.sh examples/H2O.txt out.txt

Output will be find in out.txt and molecular orbitals graphs in pic folder.

Input file

For example:

HF2 MO_GRAPHS DENSITY_GRAPH 
*xyz 0 1
Li 	0.0000 	0.0000 	0.0000
H 	0.0000 	0.0000 	1.5949

*
*name LiH *
*plain yz *

You can change/add nucleons and positions. Choose from: [ H He Li Be B C N O F Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Ti, Fe ].

All positions are in angstroms.

HF / HF1 - uses simple basis set

HF2 - uses more complex basis set

The upper limit for number of functions used in calculation is about 190/200 - depends from RAM memory.

No upper limit for primitives.

H2O orbital