The unrestricted imperfect pairing method

PHYS 451

Keith V. Lawler Jr. and Martin Head-Gordon, mhg@cchem.berkeley.edu. Department of Chemistry, University of California Berkeley and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
Unrestricted imperfect pairing is a wavefunction based method useful in capturing the static correlation of molecular systems. The method is an active space coupled cluster method based off of an unrestricted wavefunction that captures the most significant amplitudes to determine the correlation energy. The primary function of this method is to extend the useful imperfect pairing (IP) method to open shell systems, and thus get a description of the correlated wavefunction that is both qualitative and quantitatively good for open shell systems. The energy is determined via a constrained coupled cluster calculation, and the active correlating orbitals are optimized by minimizing the energy functional.
 

Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster

Sci-Mix
8:00 PM-10:00 PM, Monday, 11 September 2006 Moscone Center -- Hall D, Sci-Mix

Division of Physical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006