Download
MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, DFTB+, GAMESS(US), Firefly, NWChem, ORCA and PSI4.
Features
- Use built-in 'JSME' or 'CH5M3D' or your favorite external molecule editors e.g. 'Avogadro' or ACD's 'ChemSketch' for input generation.
- Loads molecules from files or imports from internet databases.
- Accepts 2D-, 3D-, SMILES/Inchi-structures and crystallographic data as input.
- Extensive filtering options for files containing multiple structures.
- MM based optimization and conformer search prior to MO calculation.
- Batch processing.
- Job Manager.
- Display geometry, orbitals, surfaces, animations, normal modes using integrated 'JSmol/Jmol' viewer.
- View Energy Level Diagrams, SCF/Geometry Convergence Diagrams, Reaction Path Diagrams,- DOS-, IR-, UV-, Raman-, -NMR and other spectra.
- Scaling of vibrational frequencies and conversion of NMR tensors to chemical shifts.
- Comparison of calculated and experimental spectra.
- Supports Linux versions of MO programs via Windows 10 Subsystem for Linux (WSL)
Project Samples
License
GNU General Public License version 2.0 (GPLv2)Follow MoCalc2012
Other Useful Business Software
Our Free Plans just got better! | Auth0
You asked, we delivered! Auth0 is excited to expand our Free and Paid plans to include more options so you can focus on building, deploying, and scaling applications without having to worry about your security. Auth0 now, thank yourself later.
Rate This Project
Login To Rate This Project
User Reviews
-
Excellent and conscientious author who is working on this program as an educational tool to introduce students to ab initio calculations, yet powerful enough for more advanced users to leverage for a variety of simulations.
-
Well done and very useful! Thanks! Found a glitch trying to calculate NMR spectrum with Firefly: it says it cannot find gamess.13-64.pgi.linux.blas (I'm on Windows XP)