The words contained in this file might help you see if this file matches what you are looking for:

...Definition of computational chemistry use mathematical approximations and computer programs to obtain results relative chemical problems quantum focuses specifically on equations derived from the postulates mechanics solve schrodinger equation for molecular systems ab initio uses methods that do not include any empirical parameters or experimental data what s it good is a rapidly growing field in computers are getting faster algorithims maturing some almost limitless properties can be calculated with equilibrium transition state structures dipole quadrapole moments polarizabilities vibrational frequencies ir raman spectra nmr electronic excitations uv reaction rates cross sections thermochemical motivation only solved exactly simple rigid rotor harmonic oscillator particle box hydrogen atom more complex i e many electron atoms molecules we need make simplifying assumptions numerically however still possible get very accurate also crummy general cost calculation increases accuracy size ...