✍ Scribed by Bruce C. Garrett
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The total energy in the XCY method is expanded in a power series ir~voIving derivatives wi:h respect to occupation numbers, and it is shown that this allows accurate conlputat~on of er:ergy differences with very little addiiional labor over a single total energy calculation. ',\_ '.\_ '.
The semiclassical transition state theory (SCTST) introduced by Miller, Hemandez, Handy, Jayatilaka and Willetts requires the inversion of an (effectively integrable) Hamiltonian with respect to the action of the reactive coordinate. It is shown that the inversion may be avoided in computing the the
## Abstract The CASPT2 method, developed by Roos and coworkers, is reviewed. The rationale for a method that can deal with arbitrary strongly correlated systems at affordable computational cost is presented, and the main milestones in the 20‐year history of CASPT2 are listed. The basic features of