Vibrational analysis: *VIBANA

Directives controlling the calculation of harmonic vibrational frequencies appear in the *VIBANA section, as well as properties depending on a normal coordinate analysis or vibrational frequencies. Such properties include in the present version of the program: Vibrational Circular Dichroism (VCD), Raman intensities, Raman Optical Activity (ROA), and vibrational averaging.

.HESFIL

Read the molecular Hessian from the file DALTON.HES. This file may have been made in an earlier calculation using the keyword .HESPUN, or constructed from a calculation with the GaussianXX program and converted to DALTON FORMAT USING THE FChk2HES.f PROGRAM. USEFUL IN VCD AND VROA ANALYSES.

.HESPUN

WRITE THE MOLECULAR HESSIAN TO THE FILE DALTON.HES FOR USE AS A STARTING HESSIAN IN FIRST-ORDER GEOMETRY OPTIMIZATIONS (SEE KEYWORD .HESFIL IN THE *OPTIMIZE INPUT MODULE), OR FOR LATER USE IN A VIBRATIONAL ANALYSIS (SEE KEYWORD .HESFIL IN THIS INPUT MODULE).

.ISOTOP

VERBATIM668#

READ IN THE NUMBER OF DIFFERENT ISOTOPICALLY SUBSTITUTED SPECIES NISOTP FOR WHICH WE ARE TO DO A VIBRATIONAL ANALYSIS. THE ISOTOPIC SPECIES CONTAINING ONLY THE MOST ABUNDANT ISOTOPES IS ALWAYS CALCULATED.

NATM IS THE TOTAL NUMBER OF ATOMS IN THE MOLECULES (SEE DISCUSSION IN SECTION ). FOR EACH ISOTOPIC SPECIES, THE ISOTOPE FOR EACH ATOM IN THE MOLECULE IS READ IN. A 1 DENOTES THE MOST ABUNDANT ISOTOPE, A 2 THE SECOND-MOST ABUNDANT ISOTOPE AND SO ON.

.PRINT

READ (LUCMD,*) PRINT

SET THE PRINT LEVEL IN THE VIBRATIONAL ANALYSIS OF THE MOLECULE. READ ONE MORE LINE CONTAINING PRINT LEVEL. DEFAULT VALUE IS THE VALUE OF IPRDEF FROM THE GENERAL INPUT MODULE.

.SKIP

SKIP THE ANALYSIS OF THE VIBRATIONAL FREQUENCIES AND NORMAL MODES OF THE MOLECULE.