This file contains the exponents of Gaussian basis functions optimized in the Dirac-Coulomb approximation for the two-electron ions of the rare gases, He, Ne, Ar, Kr, Rn, and Og. The basis sets are of

NIAID Data Ecosystem90

Fluoroform-DCM-B3LYP+GD3BJ/aug-cc-pvdz

量子化学基组

分子量计算

Gaussian 16 (C01) calculation

DataCite Commons2022-03-27 更新50

Dyall dz, tz, and qz basis sets for relativistic electronic structure calculations

相对论性电子结构

量子化学基组

This archive contains the Dyall basis sets for relativistic atomic and molecular electronic structure calculations. They are given in the format required by the DIRAC program (see diracprogram.org), w

NIAID Data Ecosystem20

Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials

量子化学基组

赝势方法

New correlation consistent basis sets for the second-row atoms (Al–Ar) to be used with the neon-core correlation consistent effective core potentials (ccECPs) have been developed. The basis sets, deno

NIAID Data Ecosystem70

Segmented Contracted Error-Consistent Basis Sets of Quadruple‑ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations

量子化学基组

相对论性电子结构计算

Segmented contracted basis sets of quadruple-ζ quality for exact two-component (X2C) calculations are presented for the elements H–Rn. These sets are the all-electron relativistic counterparts of the

NIAID Data Ecosystem30

Basis Set Exchange - Formatted Basis Sets

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