Problem Set 2
Chemistry 888
Spring 2010
In this problem set you will determine the geometry and energy of the 3 B1 state of CH 2
using the unrestricted and restricted open shell Hartree-Fock method as implemented in
the Molpro programming system using the

Chemistry 888
Problem set 1
Fall 2010
due January 22, 2010
Use the restricted open shell Hartree-Fock method and the cc-pvtz basis as implemented
in MOLPRO to calculate the ionization energies of the atoms He, Li, Be, B, C, N, O, F
and Ne. First calculate

Problem Set 3
Chemistry 888
Spring 2010
In this problem set you will determine the ionization potential of the water molecule
using the Hartree-Fock and the DFT(B3LYP) methods as implemented in the Molpro
programming system. Use the cc-pvtz basis.
2
2222

Chemistry 888
Fall 2010
Laboratory Exercise 1
In this exercise you will use the Hartree-Fock method as implemented in MOLPRO to
calculate the ionization energies of the atoms He, Li, Be, B, C, N, O, F and Ne. First
calculate the energy of the atom, then o

Chemistry 888 Laboratory
January 2010
Exercise 2
In this exercise you will determine the equilibrium geometry and vibrational frequencies
of methyl alcohol CH 3OH using the Hartree-Fock theory, the cc-pvdz basis set and the
programs GAUSSIAN (2003 version

Chemistry 888
Fall 2010
Laboratory Exercise 3
In this exercise you will determine the geometry, dipole moment and charge distribution
in CH 3OH using the Hartree-Fock, MP2 and DFT(B3LYP) methods as implemented in
MOLPRO. Also compare the time required for