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