Package: openthermo
Section: science
Version: 1.0.0beta1
Priority: optional
Architecture: i386
Maintainer: Konstantin Tokarev <annulen@users.sourceforge.net>
Depends: libc6, libstdc++6
Description: Statistical thermodynamics package
OpenThermo is a program package intended for calculation of
thermodynamic functions from molecular data beyond the "rigid rotor -
harmonic oscillator" (RRHO) approximation. Main features are:
- evaluation of heat capacities CV(T) and Cp(T), entropy S0(T), energy
U0(T)-U0(0), enthalpy H0(T)-H0(0), free energy F0(T)-F0(0), free enthalpy
G0(T)-G0(0) and zero-point vibrational energy (ZPVE) from molecular
geometry, list of vibrational frequencies and description of internal
rotations;
- treeatment of internal rotations as free or hindered (in harmonic
approximation of potential curve, only height of the barrier is required);
- automatical symmetry analysis for molecule and internal rotors;
- calculation of partition function as discreet sum for rotations of
symmetric molecules and internal rotors;
- calculations with anharmonic correction (require anharmonic
(experimental or scaled) vibrational frequencies);
- verbose log file makes thermodynamic calculation more transparent to user.
Web page: http://openthermo.sourceforge.net