Computational Chemistry. Tom Grimes 12/13/2001. The Basics. Input a molecular structure In some cases, electronic configuration may need to be known Three basic types of calculations Single-point energy Geometry optimization Frequency calculation Interpret the data. Single-point Energy.
Predicted IR Bands
Measured IR Spectrum
2 Fe(CO)5 Fe2(CO)9 + CO
Exploring Chemistry with Electronic Structure Methods, 2nd Ed., Foresman and Frisch, Gaussian, Inc.
Gaussian 98 User’s Reference, Gaussian, Inc.
Titan User’s Guide, Wavefunction, Inc., Schrodinger, Inc.
NIST WebBook, webbook.nist.gov/chemistry