Determination of physically justified STO basis sets for molecular dipole moment and polarizability calculations

Bolotin, A. B.; Кузьменко, В. В.; Rossikhin, V. V.; Voronkov, E. O.

doi:10.1016/s0022-2860(10)80033-x

Cited by 2 publications

(3 citation statements)

References 19 publications

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“…Here we recommend the approach for development of physically justified basis sets of Slater‐type AO for calculations of dynamic hyperpolarizability. Our proposal is based on solution of the nonhomogeneous Schrödinger equation for the model problem “one‐electron atom in an external uniform field,” using the closed representation of the Green's function . The efficiency of this approach has been confirmed earlier for construction of basis sets for calculations of nuclear magnetic shielding, spin–spin coupling constants,magnetic susceptibility, polarizability, and vibrational frequencies .…”

Section: Introductionmentioning

confidence: 93%

“…From Eq. , taking into account (5), the following expansion into a series could be obtained:

\begin{matrix} 1 {normals}^{(1)} true(ξ_{1} true) \to true[2 p true(ξ_{1} \cdot \frac{1}{2} true) true] + 3 p true(ξ_{1} \cdot \frac{1}{3} true) \\ 2 {normals}^{(1)} true(ξ_{2} true) \to 4 p true(ξ_{2} \cdot \frac{1}{2} true) + true[2 p true(ξ_{2} true) true] \\ 2 {normalp}^{(1)} true(ξ_{2} true) \to true[1 s true(ξ_{2} \cdot 2 true) + 3 s true(ξ_{2} \cdot \frac{2}{3} true) + 3 d true(ξ_{2} \cdot \frac{2}{3} true) true] \\ + 4 d true(ξ_{2} \cdot \frac{1}{2} true) + 4 s true(ξ_{2} \cdot \frac{1}{2} true) \end{matrix}

…”

Section: Theorymentioning

confidence: 99%

See 1 more Smart Citation

Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater‐type basis sets

Rossikhin

Voronkov

Okovytyy

et al. 2014

Int J of Quantum Chemistry

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An efficient procedure for construction of physically rationalized Slater‐type basis sets for calculations of dynamic hyperpolarizability is proposed. Their performance is evaluated for the DFT level calculations for model molecules, carried out with a series of functionals. Advantages of new basis sets over standard d‐aug‐cc‐pVTZ and recently developed LPOL‐(FL,FS) Gaussian‐type basis sets are discussed. © 2014 Wiley Periodicals, Inc.

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Section: Introductionmentioning

confidence: 93%

“…From Eq. , taking into account (5), the following expansion into a series could be obtained:

\begin{matrix} 1 {normals}^{(1)} true(ξ_{1} true) \to true[2 p true(ξ_{1} \cdot \frac{1}{2} true) true] + 3 p true(ξ_{1} \cdot \frac{1}{3} true) \\ 2 {normals}^{(1)} true(ξ_{2} true) \to 4 p true(ξ_{2} \cdot \frac{1}{2} true) + true[2 p true(ξ_{2} true) true] \\ 2 {normalp}^{(1)} true(ξ_{2} true) \to true[1 s true(ξ_{2} \cdot 2 true) + 3 s true(ξ_{2} \cdot \frac{2}{3} true) + 3 d true(ξ_{2} \cdot \frac{2}{3} true) true] \\ + 4 d true(ξ_{2} \cdot \frac{1}{2} true) + 4 s true(ξ_{2} \cdot \frac{1}{2} true) \end{matrix}

…”

Section: Theorymentioning

confidence: 99%

Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater‐type basis sets

Rossikhin

Voronkov

Okovytyy

et al. 2014

Int J of Quantum Chemistry

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“…All formulae are written in the atomic units: h = m = e = 1. An explicit expression for the first-order density (bond order) matrix P (1) to the zero-order matrix P (0) given below has been derived in [13]:…”

Section: Theorymentioning

confidence: 99%

Accurate calculations of second-order electric and magnetic properties: Two ways of physically justified modifications of basis sets

et al. 2010

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a b s t r a c tSecond-order electric and magnetic properties calculated using an approach based upon the simultaneous analytical dependence of the bond order matrix and basis set functions on the corresponding perturbation parameters have been obtained and analyzed for a series of organic molecules. Various methods of selection of basis set quality for different atoms in investigated molecules were examined in conjunction with calculations of 1 H NMR chemical shifts. Comparison of the results obtained at different levels of theory (HF, DFT, MP2) demonstrates small correlation effects for polarizability and magnetic susceptibility while the electron correlation effects play crucial role for calculations of nuclear magnetic shielding (chemical shifts).

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Determination of physically justified STO basis sets for molecular dipole moment and polarizability calculations

Cited by 2 publications

References 19 publications

Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater‐type basis sets

Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater‐type basis sets

Accurate calculations of second-order electric and magnetic properties: Two ways of physically justified modifications of basis sets

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