MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations
Author:
Affiliation:
1. Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, Warszawa 01-224, Poland
Funder
Narodowe Centrum Nauki
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00444
Reference74 articles.
1. Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
2. Pseudonatural Orbitals as a Basis for the Superposition of Configurations. I. He2+
3. Ionization energies of water from PNO-CI calculations
4. PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane
5. PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed‐shell states
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