Keyword category:

Methods

SAM1D

Description

A special version of M.J.S. Dewar's new SAM1 (Semi-ab initio method, Version 1) method will be used for calculation. This is identical to SAM1 above, except that it contains explicit d-functions on Cl and Br. It is somewhat slower than a regular SAM1 calculation when these elements are involved. See Chapter 3, Semiempirical Methods and Parameters for a discussion of the theoretical basis of SAM1.

See Table 3.2 for a list of elements that have parameters for SAM1D, as well as for other semiempirical methods.

See also:

MNDOD, AM1, MNDO, MNDOC, MINDO3, SAM1