Software and scripts
Computer programs, scripts and other tools created in our group
- MolTran — a program for molecular visualization, analysis of the quantum chemical results and thermodynamic calculations in the RRHO/ideal gas approximation taking into account the internal rotations contributions.
- KinTran — A Moltran plug-in for calculations of reaction thermodynamics and elementary reaction kinetic constants using the tunneling corrections by Wigner and Scotje-Truhlar.
- MolScript — CorelDraw script for high-quality ready-to-publication drawing of molecular structures. (Corel Draw package and its Corel Script utility are required).
- Corel Draw Scripts - for high-quality ready-to-publication drawing of molecular structures, calculated spectra, PES profiles, reaction paths (MolScript, EdiagPlt, IRspectrum, ElectronicSpectrum and others)
- Adanimehs — a program for the exploiration of the PES of weakly-bound complexes and calculations of their TD functions beyond the RRHO approximation.
- EHT — Extended Huckel calculations for the studies of ET transfer in the large systems
- Dyns — molecular dynamics with flexible and user- supplied potentials.
- IRCtracer — a program for the analysis and visualization of reaction pathways on the basis of single of combined IRC trajectories calculated by Gaussian.
- ReadExcitedStates — processes the excited states information obtained in the Gaussian TD-DFT calculations making it more simple and informative. It also prepares the data suitable for visuzalization by ElectronSpecrum Script
- Levels — a package for the MO level diagram visualization after quantum chemical calculations performed with PM3d, CNINDO, MOPAC, GAUSSIAN, and GAMESS.
- PM3d — a program for quantum chemical calculations on structure, energetics, and electronic parameters within the MNDO, AM1, PM3, MNDO+dAO, and PM3+dAO semiempirical methods, and for parameter adjustment. Two last methods have been developed by our group (see [Ignatov S. K. et al. J.Phys.Chem., 1996, 100 (15), 6354–6358]) and are based on the Ohno potential expansion into the real spherical harmonics. The PM3+dAO method allows calculation on the structure, energies, and electronic properties of the organometallic compounds taking into explicit account the valence d-AO’s.
- DFTB get IR — a set of scripts for IR spectra calculations using DFTB+ software. The dftb_getIR script calculates IR intensities as well as frequencies. The set also includes an instrument for plotting IR (plotIR script) and a script dftb_full for the full calculation from unoptimized geometry to IR spectra. Citation: Naumov, VS, Loginova, AS, Avdoshin, AA, et al. Structural, electronic, and thermodynamic properties of TiO2/organic clusters: performance of DFTB method with different parameter sets. Int J Quantum Chem. 2020;e26427. https://doi.org/10.1002/qua.26427 (DOWNLOAD PDF, see also: DOWNLOAD DFTB tiorg-smooth parameters)
- AgloView - python-script for visualizing partial charges on atoms and bond orders calculated using the DDEC6 method