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Predicting molecular properties using advanced computing

Molpro is a software package that enables chemists to calculate from first principles the properties of molecular matter.

Advanced Computing

It is the result of long-standing collaborative research by scientists in Cardiff, Stuttgart, Bristol, Regensburg and a number of other laboratories, and is used by thousands of chemists in academia and industry around the world.

Molpro, and in particular its capability for very accurate computations on large molecules, has become a valuable tool for estimating thermochemical and kinetic data for substances and reactions involved in our development of new materials and processes

Dr. Ansgar Schäfer Group Leader in Quantum Chemistry at BASF

Our solution

The laboratory for our research into quantum-mechanical methods is software.  Unlike the physical laboratory of an experimentalist, the ability to use our methods can be shared by making this software available to other scientists.

Global distribution

The Molpro software is distributed under licence through Cardiff University and resellers, operating in China, Japan, Brazil, Taiwan, Russia, Poland and the USA, and is used by more than 650 organisations worldwide.

Our impact

Our research has produced distinctive capabilities that do not exist in other software packages – innovative and efficient methods to predict accurately, for example, the making and breaking of chemical bonds, the structure of biomolecules, and the interaction of molecules with light.  Its computational efficiency means that highly accurate computations can be performed for much larger molecules than with many other programs, and the screening of far wider libraries of potential new materials is enabled.

"We believe that effective drug design rests on an affordable and acceptable level of scientific rigor. Among quantum chemistry programs, Molpro is unique in enabling us to do this by offering coupled cluster code that can be applied to drug-like systems using reasonable computational resources" Dr. Dan Cheney, Group Leader at Bristol-Myers Squibb

Selected publications

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