unitconv(1) XCrySDen unitconv(1)
NAME
unitconv - simple energy and length units converter
SYNOPSIS
unitconv [unit] value
unitconv [unit] expression
DESCRIPTION
unitconv is a simple energy and length units converter (written in Tcl). It is a utility program of xcrysden package (http://www.xcrys-
den.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.
COPYRIGHT
Copyright (C) 1996--2012 Anton Kokalj
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or (at your option) any later version. You should have received a copy of
the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
Boston, MA 02111-1307, USA.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MER-
CHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
XCrySDen March 9, 2012 unitconv(1)