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List of works by Peter Pulay

Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems

scientific article published on 31 May 2019

Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional Theory

scientific article published on 20 December 2016

Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems

scientific article published on 11 December 2018

Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method

scientific article published on 7 May 2017

Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations

scientific article published on 10 November 2020

Convergence acceleration of iterative sequences. the case of scf iteration

Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability

scientific article published in October 2016

Selection of active spaces for multiconfigurational wavefunctions

article published in 2015

The molecular structure of toluene

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