Recent developments in the PQS program

Geometry optimization in the presence of external forces: a theoretical model for enforced structural changes in molecules

(2010) Krzysztof Wolinski et al.   MOLECULAR PHYSICS

Efficient calculation of the energy of a molecule in an arbitrary electric field

(2009) Peter Pulay et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine−Methyl Thymine: Comparison with Lower-Cost Alternatives

(2009) M. Pitoňák et al.   Journal of Chemical Theory and Computation

Theoretical predictions of enforced structural changes in molecules

(2009) Krzysztof Wolinski et al.   MOLECULAR PHYSICS

Accurate correlated calculation of the intermolecular potential surface in the coronene dimer

(2009) Tomasz Janowski et al.   MOLECULAR PHYSICS

Quantum chemistry in parallel with PQS

(2008) Jon Baker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY