Download Latest Version
MoCalc2012-setup4203-win64.exe (20.7 MB)
Get an email when there's a new version of MoCalc2012
| Name | Modified | Size | Downloads / Week |
|---|---|---|---|
| Previous versions | 2018-12-14 | ||
| MoCalc2012-setup4203-win64.exe | 2018-12-14 | 20.7 MB | |
| Readme.txt | 2018-12-14 | 6.4 kB | |
| MoCalc2012-setup3141-win32.exe | 2018-12-14 | 19.4 MB | |
| MoCalc2012-Documentation.pdf | 2018-10-15 | 2.2 MB | |
| Totals: 5 Items | 42.2 MB | 10 |
New in version 4.2.0.3 Adjusted to new ChemSpider API and new MOPAC2016 output. Access to NMRDB.org website. New in version 4.2.0.2 This is a bugfix release. New in version 4.2.0.1 Enhanced PSI4 support (PDOS/OPDOS, ESP etc.) Bugfixes and design improvements. New in version 4.2.0.0 Support for PSI4 (via WSL) Analyses Molden files. Bugfixes. New in version 4.1.2.0 Support for Windows Subsystem for Linux (WSL) Support for DFTB+ 18.1 via WSL New in version 4.1.1.0 Support for MOPAC's utility programs Makpol.exe and bz.exe. Supports band structures and DOS spectra from NWChem NWPW calculations. Includes gen2cif from DFTB's dptools. Bugfixes. New in version 4.1.0.5 Enhanced DFTB+ support (periodic structures, dispersion correction, excited states, MD etc.). Bugfixes. New in version 4.1.0.0 Support for DFTB+ New in version 4.0.0.3 64-bit version Based on NET 4.6 Based on OpenBabel 2.4.1 Bugfixes. New in version 3.1.4.0 Minor bugfixes. New in version 3.1.3.9 Minor bugfixes. New in version 3.1.3.8 Minor bugfixes. New in version 3.1.3.7 Parallel computations for NWChem and ORCA. Bugfixes and design improvements. New in version 3.1.3.6 Parallel computations for Firefly. Unit converter (energy, length, dipole moment). Lookup of properties for structures at public databases. Thermochemistry data in summaries. Bugfixes. New in version 3.1.3.5 Visualisation of charges and dipole moment. Minor improvements and bugfixes. New in version 3.1.3.0 MoCalc2012 may be run from all accounts of a system. May be run in non-administrative (standard) mode. Compatible with Microsoft Edge. User defined color schemes for all charts and spectra. Peak detection for spectra. Bugfixes. New in version 3.1.2.0 Advanced settings via GUI. Persistent user settings. Design improvements, code improvements, bugfixes. New in version 3.1.1.5 Bugfixes and design improvements. New in version 3.1.1.1 This is a bugfix release. New in Version 3.1.1.0 Electron Localisation Function (ELF). Non Covalent Interactions (NCI). AIM Charges. Export of picture files from trajectory animations/ORCA vibrations for movie creation. Bugfixes and design improvements. New in version 3.1.0.0 Support for NWChem. Bugfixes and design improvements. New in version 3.0.2.5 Job Manager. Creation of spreadsheet summaries to compare results from multiple jobs. Structures may be copied to clipboard. Structures from input files may be saved in various file formats. Code and performance improvements, bugfixes. New in version 3.0.2.0 Partial(PDOS) and Overlap Population(OPDOS) Density-Of-State Plots. Improved UV/VIS spectra analysis. MO programs can be run as internal tasks or kicked off as external processes. All paths to auxillary programs are user selectable. Compatible with the latest enhancements in MOPAC RC/IRC/DRC-calculations (V15.321). Bugfixes and design improvements. New in version 3.0.1.2 This is a bugfix release. New in version 3.0.1.0 Built-in molecule editors: JSME and CH5M3D 'Drag and Drop' and 'Cut and Paste' functionality Bugfixes and design improvements New in version 3.0.0.0 JSmol/HTML5 is now default viewer, thus allowing MoCalc2012 to run in a Java-free environment. Java based Jmol is alternate viewer. Interactive correlation of animated vibrations to IR/Raman bands Interactive correlation of PES scans to structures Interactive correlation of geometry convergence to structures Bugfixes and design improvements New in version 2.3.9.0 GAMESS/Firefly/ORCA: Keywords can be read from file. Energy Level Diagram is now scalable. .cube files can be read in. Multiple bugfixes. New in version 2.3.8.5 Calculation and display of Electronic surfaces(Electron Density, Spin Density, Electrostatic Potential, Fukui's FMO Susceptibilities) Multiple colors and styles selectable for orbitals and surfaces Display of Natural Transition Orbitals (ORCA) Multiple reference spectra All reference spectra resizable Bugfixes and design improvements New in version 2.3.8.0 Fully editable z-matrix builder/editor Constrained optimizations Potential Energy Surface scans ORCA: Display of XES/XAS spectra ORCA: Calculation of NRVS spectra MOPAC: Support for protein calculations Bugfixes and design improvements, update function New in Version 2.3.7.0 Download of structures from PubChem, Protein Data Base and NCI/CADD Resolver Download of reference spectra from ChemSpider, NIST Chemical WebBook and NMRSHIFTDB2 Separate entry buttons for Firefly and GAMESS Bugfixes, design improvements and fixes for some compatibility issues with MOPAC and GAMESS New in Version 2.3.6.0 Preview of output files SCF/Geometry Convergence Diagrams Structures set to principal orientation Symmetrizer for GAMESS (US) and Firefly ORCA: Pre selection of basis sets/DFT methods ORCA: Display of CD spectra GAMESS: Display of Anharmonic IR spectra Improved installer Bugfixes and design improvements New in Version 2.3.0.0 Support for ORCA Display of Density of States (DOS) Spectra Bugfixes and design improvements New in Version 2.2.0.0 Molecular Mechanics based optimization and conformer search prior to MO calculation. Batch processing Extensive filtering options for multiple structure files 6 new input formats Bugfixes New in Version 2.1.0.2 Comes with latest Jmol version 14.0 Improved support of MOPAC executables Improved handling of 2D-3D conversion Accepts TINKER .xyz files as input Bugfixes (details see: Docs\changelog.txt) New in Version 2.1.0.1 Support for GAMESS 64-Bit version and Firefly 8 Improved handling of multi structure/fragment input files Multiple bugfixes and design improvements New in version 2.0.0.0 Added summary for GAMESS calculations Added choice of wxMacMolPlt as alternative viewer for GAMESS Added comparison of calculated to reference (experimental) spectra Added viewer and simulation tool for NMR spectra Bugfixes and design improvements NEW in version 1.7.0.2: Added scaling for vibrational frequencies. Added conversion of Raman activities to Raman intensities. Added conversion of GIAO NMR shielding tensors to TMS based chemical shifts. Bugfixes and design improvements. NEW in Version 1.6.1.2: Added support for UV/VIS and Raman spectra calculation and visualisation. Multiple bugfixes.