Quantum Mechanical Vibrational Anlaysis, or QUMVIA for short, is a quantum mechanical software package for anharmonic vibrational calculations, that implements Vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) methods. VSCF and VCI are analogous to HF and CI methods in electronic structure theory, although for solving the vibrational wavefunction instead of the electronic one. The program needs an external software for building a potential energy surface (PES) in the quartic force field representation (QFF). QUMVIA is able to use Gaussian, Gamess and Lio for this.
- Intel MKL (Math Kernel Library).
- Intel Fortran compiler (can be obtained with a non-comercial licence).
- GNU Make.
- Lio compiled libraries (for the Lio compatible version).
QUMVIA can be compilated in CPU version, which only permits the use of Gaussian or GAMESS for the PES buildup, or with in a Lio-compatible version, using GNU make. For example, the following compiles the CPU version:
make cpu
Available options:
- cpu: compiles QUMVIA version without Lio interface.
- lio: compiles the Lio-compatible version of the code.
The compilation process creates an executable binary file inside the bin folder under the qumvia root directory, called qumvia.lio for the Lio-compatible version or a qumvia.cpu for the non-lio-compatible one. The final location of the qumvia executable should be added to the path environment variable.
From the qumvia root directory:
cd test/h2co-roman
bash runtest.bash
Compare the final lines of test.oqv with correct-results.dat