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22 MULTIREFERENCE RAYLEIGH SCHRÖDINGER PERTURBATION THEORY

Bibliography:

Original RS2/RS3:

H.-J. Werner, Mol. Phys. 89, 645-661 (1996)

New internally contracted RS2C:

P. Celani and H.-J. Werner, J. Chem. Phys. 112, 5546 (2000)

All publications resulting from use of this program must acknowledge the above.

The commands

RS2
RS2C
RS3

are used to perform second or third-order perturbation calculations. RS3 always includes RS2 as a first step. For closed-shell single-reference cases, this is equivalent to MP2 or MP3 (but a different program is used). RS2C calls a new more efficient second-order program (see below), which should normally be used if third-order is not required (note that RS3C is not available).



Subsections

P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002