Browse Code
QuMuLuS++ is an open source quantum chemistry program for calculating molecular properties with quantum chemical methods. It is intended for researchers, developers, and students who need access to the source code and want to study, extend, or apply electronic structure models.
The current source can be obtained with Mercurial:
hg clone http://hg.code.sf.net/p/qumulus/code qumulus-code
For a first installation, follow the instructions in the INSTALL file included in the source directory. The same file explains the required dependencies, build configuration, compilation process, and available installation options.
The code is updated regularly. To update an existing checkout and rebuild the program, follow the update and recompilation instructions in the INSTALL file.
QuMuLuS++ is distributed as open source software. Contributions, testing, bug reports, and improvements are welcome.
Features
- Hartree-Fock
- Density Functional Theory
- Moeller-Plesset
- Configuration Interaction
- Various SCF related algorithms
- Computation of molecular properties
- Others...
- See the manual at http://www.akhw.at/qumulus++/manual.html
Project Samples
