Medium-Size Polarized Basis Sets Applicability for Interaction Energy Calculations: He2 and Be2 van der Waals Systems

1993 ◽  
Vol 58 (8) ◽  
pp. 1739-1750
Author(s):  
Andrzej Nowek
Keyword(s):  
Interaction Energy ◽  
Van Der Waals ◽  
Basis Set ◽  
Basis Sets ◽  
Medium Size ◽  
Dispersion Energy ◽  
Energy Calculations ◽  
Polarized Basis Sets ◽  
Standard Energy

Polarized bases set approach has been applied for preparation of medium-size contracted GTO basis sets starting from various standard energy-optimized and even-tempered isotropic atomic basis sets. Their usefulness for calculation of the SCF interaction energy and its components as well as dispersion energy consistently determined within the dimer basis set were studied for He2 and Be2 systems for intermediate internuclear separations. The results obtained with polarized basis sets indicate their good performance in comparison with property oriented ones.

About the overestimation of the basis set superposition error on interaction energy calculations for van der Waals systems

1986 ◽  
Vol 84 (9) ◽  
pp. 5077-5080 ◽  
Author(s):  
F. J. Olivares del Valle ◽  
S. Tolosa ◽  
J. J. Esperilla ◽  
E. A. Ojalvo ◽  
A. Requena
Keyword(s):  
Interaction Energy ◽  
Van Der Waals ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Energy Calculations

A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates

1988 ◽  
Vol 53 (11) ◽  
pp. 2495-2502 ◽  
Author(s):  
Helena Petrusová ◽  
Zdeněk Havlas ◽  
Pavel Hobza ◽  
Rudolf Zahradník
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Basis Set ◽  
Dispersion Energy ◽  
Basis Set Superposition Error ◽  
Van Der Waals Molecules ◽  
Hartree Fock ◽  
Stabilization Energies

Stabilization energies for the title van der Waals molecules were calculated for various mutual orientations of the subsystems. The interaction energy was expressed as a sum of three contributions: the Hartree-Fock interaction energy, the basis set superposition error and the dispersion energy. The potential energy minima represent reasonably good estimates of the structures of the van der Waals molecules.

Standardized Medium-Size Basis Sets for Calculations of Molecular Electric Properties: Group IIIA

2003 ◽  
Vol 68 (2) ◽  
pp. 211-239 ◽  
Author(s):  
Ivan Černušák ◽  
Vladimir Kellö ◽  
Andrzej J. Sadlej
Keyword(s):  
Reference Data ◽  
Dipole Moments ◽  
Relativistic Effects ◽  
Basis Set ◽  
Basis Sets ◽  
Medium Size ◽  
Polarized Basis Sets ◽  
First Order ◽  
Atomic Dipole ◽  
High Level

The idea of what is called the basis set polarization method is reviewed and the available polarized basis sets are surveyed. Following the basis set polarization approach and certain empirical rules developed earlier, the first-order polarized basis sets for the Group IIIA elements are generated. These basis sets have been developed for both nonrelativistic and spin-averaged Douglas-Kroll relativistic calculations. Their performance is tested in calculations of atomic dipole polarizabilities and in high-level-correlated calculations of the dipole moments of GaF, InF, and TlF. The relativistic effects have been found to significantly affect the calculated molecular dipole moments of the studied fluorides. The results are in satisfactory agreement with reference data. The present study completes the library of the first-order polarized basis sets for all atoms of the main groups of the Periodic Table.

Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties

1988 ◽  
Vol 53 (9) ◽  
pp. 1995-2016 ◽  
Author(s):  
Andrzej J. Sadlej
Keyword(s):  
Intermolecular Interactions ◽  
Dipole Moments ◽  
Electric Properties ◽  
Basis Set ◽  
Basis Sets ◽  
Medium Size ◽  
Molecular Dipole ◽  
Large Molecules ◽  
Polarized Basis Sets ◽  
High Level

The basis set polarization approach is applied to the generation of medium-size polarized GTO/CGTO basis sets for accurate calculations of molecular dipole moments and polarizabilities. The polarized basis sets determined in this paper for H and C through F are employed in SCF HF and MBPT calculations of dipole moments and polarizabilities of FH, H2O, NH3, and CH4. The excellent results obtained at both the SCF HF and MBPT(4) levels of approximation indicate that the present basis sets can be employed for the accurate high-level correlated studies of relatively large molecules The use of those basis sets in calculations of intermolecular interactions is also discussed.

Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation

2004 ◽  
Vol 26 (2) ◽  
pp. 145-153 ◽  
Author(s):  
Zuzana Benkova ◽  
Andrzej J. Sadlej ◽  
Roma E. Oakes ◽  
Steven E. J. Bell
Keyword(s):  
Electric Properties ◽  
Basis Set ◽  
Basis Sets ◽  
Polarized Basis Sets

scholarly journals Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy

2019 ◽  
Vol 25 (10) ◽  
Author(s):  
Teobald Kupka ◽  
Aneta Buczek ◽  
Małgorzata A. Broda ◽  
Adrianna Mnich ◽  
Tapas Kar
Keyword(s):  
Interaction Energy ◽  
Cardinal Number ◽  
Reference Value ◽  
Basis Functions ◽  
Water Dimer ◽  
Basis Set ◽  
Basis Sets ◽  
Complete Basis Set ◽  
Correlation Consistent ◽  
Consistent Basis

Abstract Detailed study of Jensen’s polarization-consistent vs. Dunning’s correlation-consistent basis set families performance on the extrapolation of raw and counterpoise-corrected interaction energies of water dimer using coupled cluster with single, double, and perturbative correction for connected triple excitations (CCSD(T)) in the complete basis set (CBS) limit are reported. Both 3-parameter exponential and 2-parameter inverse-power fits vs. the cardinal number of basis set, as well as the number of basis functions were analyzed and compared with one of the most extensive CCSD(T) results reported recently. The obtained results for both Jensen- and Dunning-type basis sets underestimate raw interaction energy by less than 0.136 kcal/mol with respect to the reference value of − 4.98065 kcal/mol. The use of counterpoise correction further improves (closer to the reference value) interaction energy. Asymptotic convergence of 3-parameter fitted interaction energy with respect to both cardinal number of basis set and the number of basis functions are closer to the reference value at the CBS limit than other fitting approaches considered here. Separate fits of Hartree-Fock and correlation interaction energy with 3-parameter formula additionally improved the results, and the smallest CBS deviation from the reference value is about 0.001 kcal/mol (underestimated) for CCSD(T)/aug-cc-pVXZ calculations. However, Jensen’s basis set underestimates such value to 0.012 kcal/mol. No improvement was observed for using the number of basis functions instead of cardinal number for fitting.

Nonempirical density-functional theory for van der Waals interactions

2010 ◽  
Vol 88 (11) ◽  
pp. 1057-1062 ◽  
Author(s):  
Axel D. Becke ◽  
Alya A. Arabi ◽  
Felix O. Kannemann
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Basis Sets ◽  
Generalized Gradient ◽  
Dispersion Energy ◽  
Functional Theory ◽  
Grid Based

In previous work, Kannemann and Becke [ J. Chem. Theory Comput. 5, 719 (2009) and J. Chem. Theory Comput. 6, 1081 (2010) ] have demonstrated that the generalized gradient approximations (GGAs) of Perdew and Wang for exchange [Phys. Rev. B 33, 8800 (1986)] and Perdew, Burke, and Ernzerhof for correlation [Phys. Rev. Lett. 77, 3865 (1996)] , plus the dispersion density functional of Becke and Johnson [J. Chem. Phys. 127, 154108 (2007)] , comprise a nonempirical density-functional theory of high accuracy for thermochemistry and van der Waals complexes. The theory is nonempirical except for two universal cutoff parameters in the dispersion energy. Our calculations so far have been grid-based and have employed the local density approximation (LDA) for the orbitals. In this work, we employ orbitals from self-consistent GGA calculations using Gaussian basis sets. The results, on a benchmark set of 65 van der Waals complexes, are similar to our grid-based post-LDA results. This work sets the stage for van der Waals force computations and geometry optimizations.

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