IOFR

IOFR
	Appendix A. Keyword Reference

Name

IOFR — Specify the index of refraction of the desired solvent. (Equivalent to REFRACT)

Synopsis

 IOFR=n.n

Description

The IOFR=n.n keyword specifies the index of refraction (for the sodium D line at 20 degrees centigrade) of the desired solvent for an SM5-organic calculation. The file solvent.data contains values of IOFR for 178 common organic solvents. A convenient reference for index of refraction values, including many values not contained in the solvent.data file, is any recent edition of the “CRC Handbook of Chemistry and Physics”, published by CRC Press.

For SM5xx models with SOLVNT=GENORG, IOFR (or REFRACT) is required and specifies the solvents index of index of refraction. For COSMO, IOFR (or REFRACT) is optional and overrides the default index of refraction of water (1.3328).

Abbreviation:

none

Requires:

SM5.2, SM5.2R, SM5C, or SM5CR and SOLVNT=GENORG; or COSMO.

Default value:

1.3328 (for water) with COSMO


INERTIAL		IRC