Spin-State-Corrected Gaussian-Type Orbital Basis Sets
نویسندگان
چکیده
منابع مشابه
Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics.
We have implemented the use of mixed basis sets of Gaussian one- and two-electron (geminal) functions for the calculation of second-order Møller-Plesset (MP2) correlation energies. In this paper, we describe some aspects of this implementation, including different forms chosen for the pair functions. Computational results are presented for some closed-shell atoms and diatomics. Our calculations...
متن کاملAccurate Anisotropic Gaussian Type Orbital Basis Sets for Atoms in Strong Magnetic Fields
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [Phys. Rev. A 90, 022504 (2014)] yield...
متن کاملMixed Ramp-Gaussian Basis Sets.
We discuss molecular orbital basis sets that contain both Gaussian and polynomial (ramp) functions. We show that, by modeling ramp-Gaussian products as sums of ramps, all of the required one- and two-electron integrals can be computed quickly and accurately. To illustrate our approach, we construct R-31+G, a mixed ramp-Gaussian basis in which the core basis functions of the 6-31+G basis are rep...
متن کاملAtomic Orbital Basis Sets for Molecular Interactions
In preparation for computational work with molecular orbitals written as linear combinaions of atomic orbitals, for first and second row atoms, we have developed a general procedure to parametrize linear combinations of Gaussian orbitals. We used a Gaussian transform, and a Gauss-Legendre quadrature, to express hydrogenic orbitals (with the correct long-range dependence for collisions) as contr...
متن کاملOn the optimization of Gaussian basis sets
A new procedure for the optimization of the exponents, a j , of Gaussian basis functions, Y l (q ,w)re jr 2 , is proposed and evaluated. The direct optimization of the exponents is hindered by the very strong coupling between these nonlinear variational parameters. However, expansion of the logarithms of the exponents in the orthonormal Legendre polynomials, Pk , of the index, j: ln aj5(k50 max...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2010
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp102712z