Peter Pulay
4PUBLICATIONS
2CO-AUTHORS
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Publications (4)
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|Nov 10, 2020
Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations.Zsuzsanna Tóth, Peter Pulay
|May 16, 2019
Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems.Zhigang Ni, Yuqi Wang, Wei Li
|Nov 28, 2018
Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems.Qingchun Wang, Jingxiang Zou, Enhua Xu
|Dec 21, 2016
Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional Theory.Zhigang Ni, Krzysztof Wolinski, Peter Pulay
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