|
|||||
|
|
A rotationally invariant procedure for density functional calculations |
|
| Authors: | Benny G Johnson Peter M W Gill and John A Pople |
| Institution: | a Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213, USA b Q-Chem, Inc., 7520 Graymore Rd., Pittsburgh, PA 15221, USA c Department of Chemistry and Biochemistry, Massey University, Palmerston North, New Zealand d Department of Chemistry, Northwestern University, Evanston, IL 60208, USA |
| Abstract: | A simple method which is rigorously invariant under molecular rotations is presented for evaluation of the density functional exchange—correlation energy by numerical quadrature. The corresponding expressions for the first and second derivatives of the energy with respect to nuclear displacement are presented. In particular, such a scheme is necessary to remove the difficulties previously encountered in calculating Kohn—Sham harmonic vibrational frequencies for low-lying modes. |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ | |