Example input files

10;;;
1;1.63803684;1.136548823;0
8;0;-0.143225817;0
1;-1.63803684;1.136548823;0

Example of inputfile. The molecule is water.

Hartree-Fock calculation

basisset;3-21G
Initial Method;HF

Example of settingsfile. Performs a Hartree-Fock calculation with the basisset 3-21G

MP2 calculation

basisset;3-21G
Initial Method;HF
MPn;MP2

Example of settingsfile. Performs a MP2 calculation with the basisset 3-21G

Geometry optimization

basisset;STO3G
Initial Method;HF
GeoOpt;Yes

Example of settingsfile. Performs a geometry optimization calculation with the basisset STO3G

BOMD simulation

basisset;3-21G
Initial method;BOMD
SCF Energy Threshold;1e-12
SCF RMSD Threshold;1e-12
steps;100
stepsize;1.0
SCF Max iterations;1000

Example of settingsfile. Perfoms a BOMD simulation of 100 steps, with a time step of 1.0 a.u.