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. 

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