STATTHERMO® – NEW SOFTWARE FOR CALCULATION OF THERMODYNAMIC FUNCTIONS

A new software StatThermo for calculation of thermodynamic functions using the molecular constants in Rigid Rotator – Harmonic Oscillator approximation has been developed. Program includes various prebuilt algorithms to calculate atom coordinates for the majority of simple compounds (with a number of atoms N ≤ 8). The developed software can make the calculation for two reference temperatures (0 or 298.15 K) and different pressures. One of the prominent features of StatThermo is taking into account the low-lying electronic levels. The software was tested on different organic and inorganic molecules and average errors was found as follows: 0.05 kJ∙mol–1 (H°(T)-H°(0)), 0.01 J∙mol–1∙K–1 (Ф°(T)), and 0.002 J∙mol–1∙K–1 (S°(T)). The program can also approximate by the polynomial the thermodynamic functions defined by user. A wide range of functional possibilities, flexible parameters of calculation, and feature of export results in the Visual Basic macro do the StatThermo powerful software for thermodynamic computations. StatThermo can connect to the MS Office and OpenOffice servers for the export of calculated data. The software can treat the Gaussian, Gamess, FireFly, Jaguar, MolPro, CFour, NWChem, ORCA, Priroda, PSI4, Q-Chem, and VASP output files. A multilingual and cross-platform support makes the StatThermo accessible for a lot of users. Forcitation:Dunaev A.M., KudinL.S. StatThermo® – new software for calculation of thermodynamic functions. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2017. V. 60. N 4. P. 40-46.