Possible improvements of the interaction energy calculated using minimal basis sets

1979 ◽  
Vol 51 (3) ◽  
pp. 219-240 ◽  
Author(s):  
Włodzimierz Kołos
Keyword(s):  
Interaction Energy ◽  
Basis Sets ◽  
Minimal Basis

scholarly journals Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon

2019 ◽  
Vol 123 (25) ◽  
pp. 5242-5248 ◽  
Author(s):  
George Schoendorff ◽  
Aaron C. West ◽  
Michael W. Schmidt ◽  
Klaus Ruedenberg ◽  
Mark S. Gordon
Keyword(s):  
Basis Sets ◽  
Minimal Basis

Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10

2004 ◽  
Vol 120 (6) ◽  
pp. 2638-2651 ◽  
Author(s):  
W. C. Lu ◽  
C. Z. Wang ◽  
M. W. Schmidt ◽  
L. Bytautas ◽  
K. M. Ho ◽  
...  
Keyword(s):  
Basis Sets ◽  
Minimal Basis

The simplified ab initio method calculation of linear polarizability

1973 ◽  
Vol 26 (5) ◽  
pp. 921 ◽  
Author(s):  
RD Brown ◽  
GR Williams
Keyword(s):  
Ab Initio ◽  
Small Molecules ◽  
Basis Set ◽  
Basis Sets ◽  
Orbital Method ◽  
Polarizability Anisotropy ◽  
Minimal Basis ◽  
Hartree Fock ◽  
Numerical Performance ◽  
Experimental Values

The simplified ab-initio molecular-orbital method described previously is particularly suited to the calculation of polarizabilities by the non-perturbative coupled Hartree-Fock technique. Trial calculations on CO and HF, for which comparison with corresponding ab-initio calculations is possible, show that the method gives an adequate numerical performance. Minimal basis set calculations in general tend to give values that are considerably too low because of inadequate flexibility of the basis and this is the origin of the large discrepancy between theory and experiment, especially for small molecules. ��� Results are also reported for N2O and O3. For these larger systems the SAI results with minimal basis sets are noticeably nearer experimental values. The polarizability anisotropy for N2O is particularly well reproduced by the SAI method. �

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.

Prediction of longitudinal electric polarizabilities of conjugated chain molecules by scaling of abinitio calculations

1985 ◽  
Vol 63 (7) ◽  
pp. 1631-1634 ◽  
Author(s):  
V. P. Bodart ◽  
J. Delhalle ◽  
J. M. André ◽  
J. Zyss
Keyword(s):  
Basis Sets ◽  
Minimal Basis ◽  
Chain Molecules ◽  
Electric Polarizabilities ◽  
Abinitio Calculations

The predictive use of scaled minimal basis sets calculations of electric polarizabilities for large hydrocarbons, proposed by Chablo and Hinchliffe, is further assessed by considering two series of oligomers, H—(CH=CH)n—H and H—(C≡C)n—H where n = 1, 2, 3, and 4. It is then applied to the yet experimentally untested vinylacetylene, 1,5-hexadiene-3-yne, and 1,5,9-decatriene-3,7-diyne for their polarizability.

The Rotational Barrier About the Disulphide Bridge in Dimethyl Disulphide: An Ab Initio Study

1984 ◽  
Vol 39 (5) ◽  
pp. 495-498
Author(s):  
V. Renugopalakrishnan ◽  
R. Walter
Keyword(s):  
Ab Initio ◽  
Rotational Barrier ◽  
Basis Set ◽  
Basis Sets ◽  
Disulphide Bridge ◽  
Minimal Basis ◽  
Gaussian Basis Sets ◽  
Type Function ◽  
Dimethyl Disulphide ◽  
Extended Basis

An ab initio molecular orbital technique was used to investigate the rotational barrier about the disulphide bridge in dimethyl disulphide. Various minimal and extended basis sets were used in the calculations. The chosen minimal basis set was the STO-3G set, and the extended basis sets were the STO 4-31G set, the Dunning and Hay set consisting of contracted Gaussian basis sets: [2s], [3s, 2p] and [6s, 4p] for H, C, and S atoms, and the Dunning and Hay basis set augmented with a d-type function on S atoms. The total energy was calculated as a function of the torsion angle about the disulphide bond. The barrier to rotation about this bond was found to be two-fold in nature, in accordance with previous findings. The heights of the barriers were observed to depend upon the basis set and input geometry. For our particular choice of basis sets and input geometry, the calculated value of the eis and trans barriers ranged from 12.68 to 16.49 kcal/mol and from 6.23 to 8 kcal/mol, respectively. Inclusion of a d-type function in the basis sets was found to result in better agreement between the calculated and experimental values, thereby emphasizing the need for considering 3d orbitals of sulphur in MO calculations

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