ch3cho.cpp

ch3cho.cpp

#include "common.hpp"

#include "math_helper.hpp"
#include "gto.hpp"
#include "gto_eval.hpp"
#include "orbitals.hpp"
#include "system.hpp"
#include "hf.hpp"

#include <iostream>


REAL
CH4(REAL /*ignored*/)
{
    System CH3CHO;
    CH3CHO.add_atom( Atom(6, Angstrom2Bohr( -1.17106600,   -0.14850500,    0.00000800)) );
    CH3CHO.add_atom( Atom(1, Angstrom2Bohr( -1.15564700,   -1.24073600,    0.00062000)) );
    CH3CHO.add_atom( Atom(1, Angstrom2Bohr( -1.71364500,    0.21875300,   -0.88115700)) );
    CH3CHO.add_atom( Atom(6, Angstrom2Bohr(  0.23410300,    0.39958800,    0.00000500)) );
    CH3CHO.add_atom( Atom(1, Angstrom2Bohr(  0.30182800,    1.51177900,    0.00001100)) );
    CH3CHO.add_atom( Atom(8, Angstrom2Bohr(  1.23791800,   -0.27700800,   -0.00000200)) );
    CH3CHO.add_atom( Atom(1, Angstrom2Bohr( -1.71409500,    0.21977000,    0.88046500)) );

    //CGTOs bfs = generate_bfs(CH4, "sto3g.dat");
    CGTOs bfs = generate_bfs(CH3CHO, "p631G.dat");
    rhf(bfs, CH3CHO);

    return 0.;
}

int main(void)
{
    CH4(1.4);
    //HeH(1.4632);
    //He(1.4632);
    return 0;
}