Adaptable coordinates
PVSCF can use any coordinate system through a built-in interface with the TNUM code from David Lauvergnat.
Flexible PES generation
PVSCF uses a micro language to drive any quantum chemical program in order to generate a multi-mode expansion of the potential energy surface.
Efficient vibrational theory
PVSCF can handle very large VCI space with limited memory through the VCIPSI algorithm
(see also Y. Scribano & D.M. Benoit, Chem. Phys. Lett. 458 (2008) 384).
PVSCF V1.0 (Madrid) is now available for download
PVSCF is a computer program developed by the Benoit research group at the University of Hull to calculate anharmonic vibrational frequencies.
This program is based on the vibrational self-consistent field (VSCF) technique and its correlated extensions (VMP2 and VCI).
PVSCF implements a number of new algorithms developped in our laboratory, such as the Fast-VSCF approach and the VCIPSI-PT2 technique.
The main idea that drives the development of the program is to be able to explore ahnamonic behavoiur for large-scale systems and thus we focussed on efficient algortihms that parallelise well and have a low memory footprint.