Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?

The analysis of π/π and H /π interactions in complexes are a challenging aspect of theoretical research. Due to the different approximations of different levels of theory, results tend to be inconsistent. We compared the reliabilities of HF, SVWN, M06L, PW91, BLYP, B3LYP, BHandHLYP, B97D, MP2, and DFTB-D approaches in researching π/π and H /π interactions by calculating the binding energies of five benzene-containing dimers. The effects of 6-31+G**, 6-311++G** and 6-311++G(2df,2p) basis sets on the results were analyzed too. We found that the DFTB-D and B97D methods combined with the 6-311++G** basis set perform well for dimers that contain π/π and H /π interactions. With high efficiency and satisfactory precision, DFTB-D is helpful for the calculation of complexes containing π/π and H /π stacking. We further calculated the structures and properties of phenylalanine-containing dimers using the DFTB-D and B97D methods. The properties of low energy conformers such as rotational constants, dipole moments and molecular orbitals were also analyzed. These data should be helpful for research into systems that contain π/π and H /π stacking.

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Basis set convergence of atomic axial tensors obtained from self‐consistent field calculations using London atomic orbitals

The Journal of Chemical Physics ◽

10.1063/1.467019 ◽

1994 ◽

Vol 100 (9) ◽

pp. 6620-6627 ◽

Cited By ~ 24

Author(s):

Keld L. Bak ◽

Poul Jo/rgensen ◽

Trygve Helgaker ◽

Kenneth Ruud ◽

Hans Jo/rgen Aa. Jensen

Keyword(s):

Basis Set ◽

Set Convergence ◽

Atomic Orbitals ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Preliminary Study on Kinetic Energy Distributions of Ar+ Fragments Resulting From Ar3+ Visible Photodissociation

Laser Chemistry ◽

10.1155/lc.11.95 ◽

1991 ◽

Vol 11 (2) ◽

pp. 95-98 ◽

Cited By ~ 12

Author(s):

F. X. Gadea ◽

J. Durup

Keyword(s):

Kinetic Energy ◽

Theoretical Study ◽

Initial Conditions ◽

Dipole Moments ◽

Energy Distributions ◽

Transition Dipole ◽

Transition Dipole Moments ◽

Dissociation Dynamics ◽

Total Energies ◽

Preliminary Study

According to a strategy which involves DIM excitonic Hamiltonian, DIM-like transition dipole moments, realistic dynamical propagations with the HWD method (Hemiquantal dynamics with the Whole DIM basis), and the Wigner function to weight the initial conditions, a non-empirical theoretical study of the kinetic energy distribution of the Ar+ photofragments is performed for three total energies. The results illustrate the dominant symmetric stretching motion and the importance of non-adiabatic effects in the Ar3+ dissociation dynamics.

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Universal Gaussian basis functions in relativistic quantum chemistry: atomic Dirac–Fock–Coulomb and Dirac–Fock–Breit calculations

Canadian Journal of Chemistry ◽

10.1139/v92-225 ◽

1992 ◽

Vol 70 (6) ◽

pp. 1822-1826 ◽

Cited By ~ 13

Author(s):

G. L. Malli ◽

A. B. F. Da Silva ◽

Yasuyuki Ishikawa

Keyword(s):

Relativistic Quantum ◽

Basis Set ◽

Basis Sets ◽

Interaction Energies ◽

Gaussian Basis Sets ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Gaussian Basis Set ◽

Good Agreement

Matrix Dirac–Fock–Coulomb and Dirac–Fock–Breit self-consistent field calculations are performed for a number of neutral atoms. He (Z = 2) through Xe (Z = 54), using the universal Gaussian basis set (18s, 12p, 11d) reported recently by Da Silva etal. The total Dirac–Fock–Coulomb, the Dirac–Fock–Breit, and the Breit interaction energies calculated with this universal Gaussian basis set are in good agreement with the corresponding values obtained by using an extensive well-tempered Gaussian basis set for the He through Ca (Z = 20) atoms. Although this universal Gaussian basis set is inadequate for the calculation of total Dirac–Fock–Coulomb and Dirac–Fock–Breit energies for the Kr, Sr, and Xe atoms, the Breit interaction energies calculated with this basis for these three atoms are in very good agreement with the corresponding Breit interaction energies obtained by using the extensive well-tempered Gaussian basis sets. Work is in progress to generate a more extensive and energetically better universal Gaussian basis set for He through Xe for its use in non-relativistic Hartree–Fock as well as Dirac–Fock self-consistent field calculations on polyatomics involving heavy atoms.

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1,n-Radical ions: the nature of the one-electron two-centre bond in cyclopropane radical cations. An abinitio SCF MO approach

Canadian Journal of Chemistry ◽

10.1139/v83-401 ◽

1983 ◽

Vol 61 (10) ◽

pp. 2310-2315 ◽

Cited By ~ 16

Author(s):

Danial D. M. Wayner ◽

Russell J. Boyd ◽

Donald R. Arnold

Keyword(s):

Radical Cations ◽

Basis Set ◽

Radical Ions ◽

Mo Calculations ◽

Activation Barriers ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

The One ◽

Spin Distributions

The nature of the one-electron two-centre bond in the cyclopropane and 1,2-divinylcyclopropane radical cations is elucidated by use of abinitio self consistent field (SCF) molecular orbital (MO) calculations. The charge and spin distributions in the 90,90 and 90,0 conformations are compared at the STO-3G and 4-31G basis set levels. From energy differences between the radical cations in the 90,90 conformation and the 90,0 (transition state) conformation, the activation barriers for cis–trans isomerization in the 2A1 state of C3H6,+ and of the 1,2-divinylcyclopropane radical cation are estimated. These results are compared to previous calculations and experimental data where possible.

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Quantum chemical computations on rotational isomers of hydrogen nitrite and nitritomethane

Proceedings of the Royal Society of London Series A - Mathematical and Physical Sciences ◽

10.1098/rspa.1982.0082 ◽

1982 ◽

Vol 381 (1781) ◽

pp. 443-455 ◽

Cited By ~ 8

Keyword(s):

Excited States ◽

Quantum Chemical ◽

Dipole Moments ◽

Basis Set ◽

Electronic Transitions ◽

Rotational Isomers ◽

Transition Structures ◽

Quantum Chemical Computations ◽

Split Valence ◽

Good Agreement

Ab initio molecular-orbital computations with a split-valence 4-31G basis set have been carried out on syn- and antiperiplanar conformers of both HONO and H 3 CONO, and on the transition structures in the unimolecular isomerization process. Calculated values of geometric structural and rotational parameters, dipole moments, wavenumbers of vibrational transitions, energies of vertical electronic transitions to both neutral and ionized excited states, and thermodynamic properties are compared with experimental data; generally good agreement is found. No explanation of the anomalous stability of antiperiplanar HONO has been discovered.

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Fast calculation of plasma prominent atomic magnitudes by using a new analytical potential for excited configurations

Laser and Particle Beams ◽

10.1017/s0263034602201214 ◽

2002 ◽

Vol 20 (1) ◽

pp. 139-144 ◽

Cited By ~ 1

Author(s):

R. RODRÍGUEZ ◽

J.G. RUBIANO ◽

J.M. GIL ◽

P. MARTEL ◽

E. MÍNGUEZ

Keyword(s):

Ground State ◽

Energy Levels ◽

Analytical Models ◽

Special Importance ◽

Fast Calculation ◽

Transition Energies ◽

Analytical Potential ◽

Self Consistent ◽

Total Energies

In this work, a new analytical potential for studying ions in excited configurations is presented, which is built up from a parametric potential for ions in a ground state. It is used to calculate atomic magnitudes of special importance in plasmas such as total energies, energy levels, and transition energies, for ions in excited configurations. The results are successfully compared with those obtained with both self-consistent or analytical models.

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