unitconv1

Usage

Overview

unitconv is a simple energy and length units converter (written in Tcl). It is a utility program of xcrysden package (http://www.xcrysden.org/).

Energy units

The following energy units are supported. The following list contain the "unit -- description" pairs, where the unit is to be specified on the command line.

au -- Hartree

ry -- Rydberg

ev -- eV (electron volt)

kjm -- kJ/mol

kj -- kJ

kcalm -- kcal/mol

kcal -- kcal

Length units

The following length units are supported (usage as above):

angs -- Angstrom

bohr -- Bohr radius

m -- meter

Examples

Convert a value from eV to other energy units:

unitconv ev 3.25

Calculate an expression (values in Rydberg unit) and convert to other energy units (note that expression must be quoted):

unitconv ry "-103.134567 - (-240.691356 - -2*17.543471)/2"

In expression also mathematical functions available in tclsh can be used.