Augmented Gaussian basis sets of double and triple zeta valence qualities for the atoms K and Sc–Kr: Applications in HF, MP2, and DFT calculations of molecular electric properties

2009 ◽  
Vol 910 (1-3) ◽  
pp. 122-125 ◽  
Author(s):  
G.G. Camiletti ◽  
A. Canal Neto ◽  
F.E. Jorge ◽  
S.F. Machado
Keyword(s):  
Dft Calculations ◽  
Electric Properties ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Triple Zeta

Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets

2020 ◽  
Vol 22 (46) ◽  
pp. 27037-27052
Author(s):  
Quan Manh Phung ◽  
Masaya Hagai ◽  
Xiao-Gen Xiong ◽  
Takeshi Yanai
Keyword(s):  
Dft Calculations ◽  
Basis Set ◽  
Basis Sets ◽  
Wave Method ◽  
Gaussian Basis Sets ◽  
New Family ◽  
Consistent Basis ◽  
Projector Augmented Wave

A new family of polarization consistent basis set, combined with the projector augmented wave method, was introduced. The basis sets are compact and have good performance as compared to conventional all-electron basis sets in DFT calculations.

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

2012 ◽  
Vol 34 (6) ◽  
pp. 451-459 ◽  
Author(s):  
Michael F. Peintinger ◽  
Daniel Vilela Oliveira ◽  
Thomas Bredow
Keyword(s):  
Solid State ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Triple Zeta

scholarly journals Hyper-Cross-Linked Polystyrene as a Stabilizing Medium for Small Metal Clusters

Molecules ◽  
2021 ◽  
Vol 26 (17) ◽  
pp. 5294
Author(s):  
Alexey V. Bykov ◽  
Galina N. Demidenko ◽  
Linda Zh. Nikoshvili ◽  
Lioubov Kiwi-Minsker
Keyword(s):  
Dft Calculations ◽  
Metal Clusters ◽  
Active Phase ◽  
Basis Sets ◽  
Adsorption Complexes ◽  
Triple Zeta ◽  
Catalytic Supports ◽  
Small Clusters ◽  
First Time ◽  
Thermal And Chemical Stability

Among different polymers nanostructured cross-linked aromatics have the greatest potential as catalytic supports due to their exceptional thermal and chemical stability and preservation of the active phase morphology. This work studies the ability of hyper-cross-linked polystyrene (HPS) to stabilize small Pdn and Ptn (n = 4 or 9) clusters. Unrestricted DFT calculations were carried out for benzene (BZ) adsorption at the BP level of theory using triple-zeta basis sets. The adsorption of BZ rings (stepwise from one to four) was found to result in noticeable gain in energy and stabilization of resulting adsorption complexes. Moreover, the interaction of metal clusters with HPS micropores was also addressed. For the first time, the incorporation of small clusters in the HPS structure was shown to influences its geometry resulting in the stabilization of polymer due to its partial relaxation.

scholarly journals Property-Optimized Gaussian Basis Sets for Lanthanides

2021 ◽  
Author(s):  
Dmitrij Rappoport
Keyword(s):  
Basis Set ◽  
Oxidation States ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Test Set ◽  
Valence Basis Sets ◽  
Triple Zeta ◽  
Lanthanide Atoms ◽  
Split Valence ◽  
Quadruple Zeta

Property-optimized Gaussian basis sets of split-valence, triple-zeta and quadruple-zeta valence quality are developed for the lanthanides Ce–Lu for use with small-core relativistic effective core potentials. They are constructed in a systematic fashion by augmenting def2 orbital basis sets with diffuse basis functions and minimizing negative static isotropic polarizabilities of lanthanide atoms with respect to basis set exponents within the unrestricted Hartree–Fock method. The basis set quality is assessed using a test set of 70 molecules containing the lanthanides in their common oxidation states and f electron occupations. 5d orbital occupation turns out to be the determining factor for the basis set convergence of polarizabilities in lanthanide atoms and the molecular test set. Therefore, two series of property-optimized basis sets are defined. The augmented def2-SVPD, def2-TZVPPD, and def2-QZVPPD basis sets balance the accuracy of polarizabilities across lanthanide oxidation states. The relative errors in atomic and molecular polarizability calculations are ≤8% for augmented split-valence basis sets, ≤2.5% for augmented triple-zeta valence basis sets, and ≤1% for augmented quadruple-zeta valence basis sets. In addition, extended def2-TZVPPDD and def2-QZVPPDD are provided for accurate calculations of lanthanide atoms and neutral clusters. The property-optimized basis sets developed in this work are shown to accurately reproduce electronic absorption spectra of a series of LnCp'3- complexes (Cp' = C5H4SiMe3, Ln = Ce–Nd, Sm) with time-dependent density functional theory.

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