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Higher order alchemical derivatives from coupled perturbed self-consistent field theory
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10.1063/1.3674163
/content/aip/journal/jcp/136/3/10.1063/1.3674163
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/3/10.1063/1.3674163
View: Tables

Tables

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Table I.

Values of Bragg-Slater radii and its derivatives for hydrogen and 2nd and 3rd rows of periodic table.

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Table II.

Alchemical derivatives computed for Li3N molecule at PBE/aug-cc-pVDZ level of theory, using numerical atomic grids of different quality. Geometry of Li3N was optimized using the biggest grid. Results computed with the inclusion of weighting functions' derivatives are compared to those without them. Values in boldface type come from very dense grid and are considered exact.

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Table III.

PBE0 ground state energies (E 0) together with the values of the first and the second derivatives with respect to charge of the central atom. Predicted values of energies of molecules with the charge of central nuclei changed by ±1. All values are given in the atomic units.

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Table IV.

Hartree-Fock ground state energies (E 0) together with the values of the first, the second, and the third derivatives with respect to charge of the central atom. Predicted values of energies of molecules with the charge of central nuclei changed by ±1. All values are given in the atomic units.

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Table V.

Orbital energies of CH4 molecule along with their derivatives (T d symmetry point group). Predicted values of orbital energies of NH4 + cations are compared to ones computed with DFT using the geometry fixed to CH4. Only symmetry unique orbitals are included. Results from PBE0/aug-cc-pVTZ level of theory. All values are given in atomic units, unless stated otherwise.

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Table VI.

Orbital energies of CO2 molecule along with their derivatives (D h symmetry point group). Predicted values of orbital energies of NO2 + cations are compared to ones computed with DFT using the geometry fixed to CO2. Only symmetry unique orbitals are included. Results from PBE0/aug-cc-pVTZ level of theory. All values are given in atomic units, unless stated otherwise.

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Table VII.

Orbital energies of CN anions along with their derivatives (C v symmetry point group). Predicted values of orbital energies of CO molecules are compared to ones computed with DFT using the geometry fixed to CN. Only symmetry unique orbitals were included. Results from PBE0/aug-cc-pVTZ level of theory. All values are given in atomic units, unless stated otherwise.

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Table VIII.

Orbital energies of cyclopentadienyl anions (C5H5 ≡Cp) along with their derivatives (D 5h symmetry point group). Predicted values of orbital energies of pirole molecule (C4H4NH, C 2v symmetry point group) are compared to ones computed with DFT using the geometry fixed to Cp. Only those orbitals for which orbital energies splitting occurs were included. Results from PBE0/aug-cc-pVTZ level of theory. All values are given in atomic units, unless stated otherwise.

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/content/aip/journal/jcp/136/3/10.1063/1.3674163
2012-01-17
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Higher order alchemical derivatives from coupled perturbed self-consistent field theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/3/10.1063/1.3674163
10.1063/1.3674163
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