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

Project Activity

See All Activity >

License

GNU General Public License version 2.0 (GPLv2)

Follow MoCalc2012

MoCalc2012 Web Site

Other Useful Business Software
The Trusted Leader in Text Marketing Icon
The Trusted Leader in Text Marketing

Drive traffic to your business by sending text messages to your customers.

SlickText is the leading text messaging platform. Since 2012, SlickText has turned text messaging into a major competitive advantage for companies. Today, over 40,000 customers across North America, including ESPN, American Cancer Society and FedEx, use SlickText’s award-winning software to drive relationships, leverage data, and get results. The company has dual headquarters in Jamestown, NY and Nashville, TN. To learn more about SlickText, visit slicktext.com.
Rate This Project
Login To Rate This Project

User Ratings

★★★★★
★★★★
★★★
★★
2
0
0
0
0
ease 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 4 / 5
features 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 4 / 5
design 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 4 / 5
support 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 4 / 5

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.
    1 user found this review helpful.
  • 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)
    2 users found this review helpful.
Read more reviews >

Additional Project Details

Operating Systems

Windows

Intended Audience

Science/Research, Engineering

User Interface

Win32 (MS Windows)

Programming Language

Visual Basic .NET

Database Environment

Flat-file

Related Categories

Visual Basic .NET Chemistry Software, Visual Basic .NET Data Visualization Software, Visual Basic .NET Education Software

Registered

2013-05-04