Small and Efficient Basis Sets for the Evaluation of Accurate Interaction Energies: Aromatic Molecule–Argon Ground-State Intermolecular Potentials and Rovibrational States

2014 ◽  
Vol 118 (44) ◽  
pp. 10288-10297 ◽  
Author(s):  
Hubert Cybulski ◽  
Angelika Baranowska-Łączkowska ◽  
Christian Henriksen ◽  
Berta Fernández
Keyword(s):  
Ground State ◽  
Aromatic Molecule ◽  
Basis Sets ◽  
Interaction Energies ◽  
Intermolecular Potentials ◽  
Rovibrational States

The assessment of density functionals for DNA–protein stacked and T-shaped complexes

2010 ◽  
Vol 88 (8) ◽  
pp. 815-830 ◽  
Author(s):  
Lesley R. Rutledge ◽  
Stacey D. Wetmore
Keyword(s):  
Amino Acid ◽  
Potential Energy ◽  
Large Scale ◽  
Enzymatic Reaction ◽  
Basis Sets ◽  
Density Functionals ◽  
Interaction Energies ◽  
Π Interactions ◽  
Hybrid Techniques ◽  
Semi Empirical

The present work uses 129 nucleobase – amino acid CCSD(T)/CBS stacking and T-shaped interaction energies as reference data to test the ability of various density functionals with double-zeta quality basis sets, as well as some semi-empirical and molecular mechanics methods, to accurately describe noncovalent DNA–protein π–π and π+–π interactions. The goal of this work is to identify methods that can be used in hybrid approaches (QM/MM, ONIOM) for large-scale modeling of enzymatic systems involving active-site (substrate) π–π contacts. Our results indicate that AMBER is a more appropriate choice for the lower-level method in hybrid techniques than popular semi-empirical methods (AM1, PM3), and suggest that AMBER accurately describes the π–π interactions found throughout DNA–protein complexes. The M06–2X and PBE-D density functionals were found to provide very promising descriptions of the 129 nucleobase – amino acid interaction energies, which suggests that these may be the most suitable methods for describing high-level regions. Therefore, M06–2X and PBE-D with both the 6–31G(d) and 6–31+G(d,p) basis sets were further examined through potential-energy surface scans to better understand how these techniques describe DNA–protein π–π interactions in both minimum and nonminimum regions of the potential-energy surfaces, which is critical information when modeling enzymatic reaction pathways. Our results suggest that studies of stacked nucleobase – amino acid systems should implement the PBE-D/6–31+G(d,p) method. However, if T-shaped contacts are involved and (or) smaller basis sets must be considered due to limitations in computational resources, then M06–2X/6–31G(d) provides an overall excellent description of both nucleobase – amino acid stacking and T-shaped interactions for a range of DNA–protein π–π and π+–π interactions.

scholarly journals Accurate Gaussian basis sets for the ground state of the CS molecule

2005 ◽  
Vol 35 (4a) ◽  
pp. 965-970 ◽  
Author(s):  
M. T. Barreto ◽  
E. P. Muniz ◽  
F. E. Jorge ◽  
R. Centoducatte
Keyword(s):  
Ground State ◽  
Basis Sets ◽  
Gaussian Basis Sets

Application of multireference linearized coupled-cluster theory to atomic and molecular systems

2018 ◽  
Vol 17 (02) ◽  
pp. 1850016 ◽  
Author(s):  
Jiang Yi ◽  
Feiwu Chen
Keyword(s):  
Ground State ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Vibration Frequencies ◽  
Electron Affinities ◽  
Proton Affinities ◽  
Coupled Cluster Theory ◽  
Molecular Systems ◽  
Ground State Energies ◽  
Second Order Perturbation Theory

Applications of the multireference linearized coupled-cluster single-doubles (MRLCCSD) to atomic and molecular systems have been carried out. MRLCCSD is exploited to calculate the ground-state energies of HF, H2O, NH3, CH4, N2, BF, and C2with basis sets, cc-pVDZ, cc-pVTZ and cc-pVQZ. The equilibrium bond lengths and vibration frequencies of HF, HCl, Li2, LiH, LiF, LiBr, BH, and AlF are computed with MRLCCSD and compared with the experimental data. The electron affinities of F and CH as well as the proton affinities of H2O and NH3are also calculated with MRLCCSD. These results are compared with the results produced with second-order perturbation theory, linearized coupled-cluster doubles (LCCD), coupled-cluster doubles (CCD), coupled-cluster singles and doubles (CCSD), CCSD with perturbative triples correction (CCSD(T)). It is shown that all results obtained with MRLCCSD are reliable and accurate.

Gaussian basis sets for the atoms from K through Xe

2001 ◽  
Vol 79 (2) ◽  
pp. 121-123 ◽  
Author(s):  
R Centoducatte ◽  
E VR de Castro ◽  
F E Jorge
Keyword(s):  
Key Words ◽  
Ground State ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Discretization Technique ◽  
Total Energies

An improved generator coordinate Hartree-Fock (IGCHF) method is used to generate Gaussian basis sets for the atoms from K (Z = 19) through Xe (Z = 54). The Griffin-Hill-Wheeler-HF equations are integrated using the integral discretization technique. The ground state HF total energies obtained by us are compared with those calculated with the original GCHF method and with other approaches reported in the literature. The largest difference between our energy values and the corresponding ones computed with a numerical HF method is equal to 6.003 mhartree for Kr (Z = 36).Key words: improved generator coordinate Hartree-Fock method, Gaussian basis sets, total energies.

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

1992 ◽  
Vol 70 (6) ◽  
pp. 1822-1826 ◽  
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.

scholarly journals Accurate global potential energy surface for the ground state of CH2+ by extrapolation to the complete basis set limit

RSC Advances ◽  
2018 ◽  
Vol 8 (25) ◽  
pp. 13635-13642 ◽  
Author(s):  
Lu Guo ◽  
Hongyu Ma ◽  
Lulu Zhang ◽  
Yuzhi Song ◽  
Yongqing Li
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Correlation Energy ◽  
Basis Set ◽  
Basis Sets ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

A full three-dimensional global potential energy surface is reported for the ground state of CH2+ by fitting accurate multireference configuration interaction energies calculated using aug-cc-pVQZ and aug-cc-pV5Z basis sets with extrapolation of the electron correlation energy to the complete basis set limit.

Sign in / Sign up

Export Citation Format

Share Document