Cams Libraries

 

 

To help researchers begin their computational studies, we have collected here links and notes to useful atomic modeling software and databases. Check back as tutorials are posted for these different software suites.

The range of available software is vast! If you would like to see links here to other software please post in the forum. If you have questions about one of available software systems listed here, you can find a link to a dedicated forum thread in its listing.

QMCsol

QMCsol is an implicit solvation method for quantum Monte Carlo that describes interfaces of heterogenous solid/liquid materials. This method is based on a rigorous statistical treatment of the solvent and is applicable to a wide variety of challenges in materials science calclulations from transition states of solvated molecules to surface reactions in liquid environments. The method is implemented into CASINO (quantum Monte Carlo code) and also interfaced in the JDFTx package.

Example output from QMCsol

Details and specifications:

  • Calculation: Implicit solvation method
  • Lead developer: Katie Schwarz

External Links:

CAMS resources for using QMCsol.

  • Do you have questions about QMCsol? Post your questions at the QMCsol entry in the CAMS forum.
  • Check back here for tutorials, notes, and sample output from using the QMCsol software.

 

 

Return to the atomic modeling software index.