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A basis set superposition error-free second-order perturbation theory from Hermitian chemical Hamiltonian approach self-consistent field canonic orbitals

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http://hdl.handle.net/10256/19745

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Títol:: A basis set superposition error-free second-order perturbation theory from Hermitian chemical Hamiltonian approach self-consistent field canonic orbitals
Matèria:: Anàlisi d'error (Matemàtica); Error analysis (Mathematics); Dinàmica molecular; Molecular dynamics; Pertorbació (Matemàtica); Perturbation (Mathematics); Sistemes hamiltonians; Hamiltonian systems
Descripció:: We present an alternative perturbational approach free of basis set superposition error (BSSE) within the framework of the chemical Hamiltonian approach (CHA). The new formulation (CHA-S-MP2) is based on canonic (and orthogonal) CHA orbitals obtained from a hermitized CHA Fock operator. The final expression shows a considerable simplification of the method as compared to the previous CHA-MP2 formalism. Numerical full geometry optimizations of water and hydrogen fluoride dimers and potential energy surfaces for helium and argon dimers for several basis sets are presented. The present method is compared to both the counterpoise and previous CHA-MP2 BSSE correction schemes, showing a remarkable agreement between all three methods. However, the wrong behavior using the aug-cc-pVDZ basis set indicates that the present method is not as robust as the original non-hermitian CHA-MP2 formulation; Open Access funding provided thanks to the CRUE-CSIC agreement with Wiley
Font:: International Journal of Quantum Chemistry, 2021, vol. 122, núm. 8, p. e26777; Articles publicats (D-Q)
Idioma:: English
Relació:: info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.26777; info:eu-repo/semantics/altIdentifier/issn/0020-7608; info:eu-repo/semantics/altIdentifier/eissn/1097-461X
Autor/Productor:: Salvador Sedano, Pedro; Mayer, István
Editor:: Wiley
Drets:: Attribution-NonCommercial-NoDerivatives 4.0 International; http://creativecommons.org/licenses/by-nc-nd/4.0/; info:eu-repo/semantics/openAccess
Data:: 2022-04-15
Tipus de recurs:: info:eu-repo/semantics/article; info:eu-repo/semantics/publishedVersion; peer-reviewed
Format:: application/pdf

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2. < dc:creator > Salvador Sedano, Pedro </ dc:creator >
3. < dc:creator > Mayer, István </ dc:creator >
4. < dc:subject > Anàlisi d'error (Matemàtica) </ dc:subject >
5. < dc:subject > Error analysis (Mathematics) </ dc:subject >
6. < dc:subject > Dinàmica molecular </ dc:subject >
7. < dc:subject > Molecular dynamics </ dc:subject >
8. < dc:subject > Pertorbació (Matemàtica) </ dc:subject >
9. < dc:subject > Perturbation (Mathematics) </ dc:subject >
10. < dc:subject > Sistemes hamiltonians </ dc:subject >
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2. < creator > Salvador Sedano, Pedro </ creator >
3. < creator > Mayer, István </ creator >
4. < subject > Anàlisi d'error (Matemàtica) </ subject >
5. < subject > Error analysis (Mathematics) </ subject >
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9. < subject > Perturbation (Mathematics) </ subject >
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12. < description > We present an alternative perturbational approach free of basis set superposition error (BSSE) within the framework of the chemical Hamiltonian approach (CHA). The new formulation (CHA-S-MP2) is based on canonic (and orthogonal) CHA orbitals obtained from a hermitized CHA Fock operator. The final expression shows a considerable simplification of the method as compared to the previous CHA-MP2 formalism. Numerical full geometry optimizations of water and hydrogen fluoride dimers and potential energy surfaces for helium and argon dimers for several basis sets are presented. The present method is compared to both the counterpoise and previous CHA-MP2 BSSE correction schemes, showing a remarkable agreement between all three methods. However, the wrong behavior using the aug-cc-pVDZ basis set indicates that the present method is not as robust as the original non-hermitian CHA-MP2 formulation </ description >
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1. < dc:title > A basis set superposition error-free second-order perturbation theory from Hermitian chemical Hamiltonian approach self-consistent field canonic orbitals </ dc:title >
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3. < dc:creator > Mayer, István </ dc:creator >
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