Reference program for molecular calculations with Slater-type orbitals

Rico, J. Fernández; López, Rafael; Aguado, Alfredo; Ema, I.; Ramı́rez, G.

doi:10.1002/(sici)1096-987x(199808)19:11<1284::aid-jcc8>3.0.co;2-g

Cited by 99 publications

(21 citation statements)

References 60 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The former is simply based on a leastsquares fit of a linear combination of Gaussian orbitals in order to mimic the shape of STOs. This idea, proposed first by Boys and Shavitt [25], was the dominant method used in the early versions of the SMILES program [26]. The Gauss transform methods are more involved and use some integral representations in order to transform STO into a more computationally convenient form.…”

Section: Introductionmentioning

confidence: 99%

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. I. Coulomb and hybrid integrals

Lesiuk

Moszyński

2014

Phys. Rev. E

View full text Add to dashboard Cite

In this paper, which constitutes the first part of the series, we consider calculation of two-center Coulomb and hybrid integrals over Slater-type orbitals. General formulas for these integrals are derived with no restrictions on the values of the quantum numbers and nonlinear parameters. Direct integration over the coordinates of one of the electrons leaves us with the set of overlaplike integrals which are evaluated by using two distinct methods. The first one is based on the transformation to the ellipsoidal coordinates system and the second utilizes a recursive scheme for consecutive increase of the angular momenta in the integrand. In both methods simple one-dimensional numerical integrations are used in order to avoid severe digital erosion connected with the straightforward use of the alternative analytical formulas. It is discussed that the numerical integration does not introduce a large computational overhead since the integrands are well-behaved functions, calculated recursively with decent speed. Special attention is paid to the numerical stability of the algorithms. Applicability of the resulting scheme over a large range of the nonlinear parameters is tested on examples of the most difficult integrals appearing in the actual calculations including, at most, 7i-type functions (l=6).

show abstract

Section: Introductionmentioning

confidence: 99%

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. I. Coulomb and hybrid integrals

Lesiuk

Moszyński

2014

Phys. Rev. E

View full text Add to dashboard Cite

show abstract

“…The intense research on molecular integrals with Slater functions (STO) carried out in the 1990s has produced several computational codes that have not been superseded yet,1–5 despite the fact that these efforts have been continued and even increased in the last years 6…”

Section: Introductionmentioning

confidence: 99%

“…One of these codes, developed by us2 (the SMILES program), was designed for exploring the performance of these functions in general applications. Its current version admits STO of s , p , d , f , g , and h types, works with up to 400 basis functions at an affordable cost, and stores the integrals in a standard way so that it can be easily interfaced with almost any program for the energy optimization.…”

Section: Introductionmentioning

confidence: 99%

Translation of STO charge distributions

et al. 2005

Self Cite

View full text Add to dashboard Cite

Barnett and Coulson's zeta-function method (M. P. Barnett and C. A. Coulson, Philos. Trans. R. Soc., Lond. A 1951, 243, 221) is one of the main sources of algorithms for the solution of multicenter integrals with Slater-type orbitals. This method is extended here from single functions to two-center charge distributions, which are expanded at a third center in terms of spherical harmonics times analytical radial factors. For s-s distributions, the radial factors are given by a series of factors corresponding to the translation of s-type orbitals. For distributions with higher quantum numbers, they are obtained from those of the s-s distributions by recurrence. After analyzing the convergence of the series, a computational algorithm is proposed and its practical efficiency is tested in three-center (AB/CC) repulsion integrals. In cases of large basis sets, the procedure yields about 12 correct significant figures with a computational cost of a few microseconds per integral.

show abstract

“…It is known that the conventional DFT methods perform rather poorly on the prediction of MA ,, because the popular DFAs suffer severely from the static correlation error. ,,, We thus adopt a hybrid approach to evaluate the MA of the composite junction during the tip control process. We first use the complete active space self-consistent field (CASSCF) method − implemented in the ORCA program − to compute the MA of an isolated FeOEP molecule. Because the spin-unpair electrons locate mostly on the Fe center, the CASSCF calculation should well capture the multireference nature of the MA, , provided that the Fe d-orbitals are all included within the active space.…”

mentioning

confidence: 99%

Precise Control of Local Spin States in an Adsorbed Magnetic Molecule with an STM Tip: Theoretical Insights from First-Principles-Based Simulation

Wang

Yang

et al. 2018

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

The precise tuning of local spin states in adsorbed organometallic molecules by a mechanically controlled scanning tunneling microscope (STM) tip has become a focus of recent experiments. However, the underlying mechanisms remain somewhat unclear. We investigate theoretically the STM tip control of local spin states in a single iron(II) porphyrin molecule adsorbed on the Pb(111) substrate. A combined density functional theory and hierarchical equations of motion approach is employed to simulate the tip tuning process in conjunction with the complete active space self-consistent field method for accurate computation of magnetic anisotropy. Our first-principles-based simulation accurately reproduces the tuning of magnetic anisotropy realized in experiment. Moreover, we elucidate the evolution of geometric and electronic structures of the composite junction and disclose the delicate competition between the Kondo resonance and local spin excitation. The understanding and insight provided by the first-principles-based simulation may help to realize more fascinating quantum state manipulations.

show abstract

Reference program for molecular calculations with Slater-type orbitals

Cited by 99 publications

References 60 publications

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. I. Coulomb and hybrid integrals

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. I. Coulomb and hybrid integrals

Translation of STO charge distributions

Precise Control of Local Spin States in an Adsorbed Magnetic Molecule with an STM Tip: Theoretical Insights from First-Principles-Based Simulation

Contact Info

Product

Resources

About