People
Last update: 30 January 2004

Krishnan Raghavachari

Email: kraghava@indiana.edu
Webpage: http://php.indiana.edu/~kraghava/

Professor, Computational Quantum Chemistry, Physical Chemistry, Materials Chemistry,
Indiana University (Bloomington, IN)

Ph.D., Carnegie-Mellon University, 1981M.Sc., Indian Institute of Technology, Madras (India), 1975
B.Sc., Madras University, Madras (India), 1973

Contributions to Gaussian:
Methods for thermochemistry including G1, G2, G3 and CBS.
Post-SCF method development including CCD, QCISD, QCISD(T) and CCSD(T).
Derivative methods including early implementations of HF 2nd derivatives.
and MP2 and CISD gradients.
CIS(D) for excited states.

Our research group focuses on new developments in electronic structure theory along with challenging applications to investigate the structures and properties of molecules and materials. The work is collaborative and multidisciplinary covering the areas of chemistry, physics, and materials science.

"Optical properties of point defects in SiO2 from time-dependent density functional theory," with D. Ricci and G. Pacchioni. J. Chem. Phys., 116, 825 (2002).

"Si-H bending modes as a probe of local chemical structure: thermal and chemical routes to decomposition of H2O on Si(100)-(2x1)," with M. K. Weldon, K. T. Queeney, A. B. Gurevich, B. B. Stefanov, and Y. J. Chabal. J. Chem. Phys., 113, 2440 (2000).

"Gaussian-3 (G3) theory for molecules containing first and second-row atoms," with L. A. Curtiss, P. C. Redfern, V. Rassolov, and J. A. Pople. J. Chem. Phys., 109, 7764 (1998).

"Electron correlation effects in molecules," with J. B. Anderson. J. Phys. Chem., 100, 12960 (1996).

"Isomers of C78: competition between electronic and steric factors," with C. M. Rohlfing. Chem. Phys. Lett., 208, 436 (1993).