Schneider Research Group - University of Notre Dame

CBE 60547 - Fall 2009

Computational Chemistry

Homework 1	Due September 22, 2009	Q1-4.nb Q1-4.pdf Q5-13.pdf	Zn_HF_energy.com Zn_HF_energy.log Zn_HFS_energy.com Zn_HFS_energy.log
Homework 2	Due October 15, 2009
Class project	Due December 14, 2009
Homework 3	Due November 3, 2009
Homework 4	Due November 24, 2009
Homework 4 files:	INCAR_FCC	INCAR_atom	INCAR_111
	KPOINTS_FCC	KPOINTS_atom	KPOINTS_111
	POSCAR_FCC	POSCAR_atom	POSCAR_111
	POTCAR_Ag	POTCAR_Au	POTCAR_Cu
	POTCAR_Ir	POTCAR_Ni	POTCAR_O
	POTCAR_Pd	POTCAR_Pt	POTCAR_Rh
Homework 5	Due December 11, 2009
Homework 5 files:	INCAR_001	KPOINTS_001