OpenThermo 0.9.12 Description:

OpenThermo is a program package designed for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator (RRHO) approximation.

This type of calculations made in conventional "barehanded" way require individual approach for every molecule, and their difficulty rapidly increase with taking more factors into consideration.

OpenThermo 0.9.12 Features:

· 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;
· treatment of internal rotations as free or hindered (at present, only one-harmonic approximation of potential curve is available, height of the barrier is required for this calculation);
· automatic 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 transparent for user.

OpenThermo security information

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