G
George B. Bacskay
Researcher at University of Sydney
Publications - 137
Citations - 4538
George B. Bacskay is an academic researcher from University of Sydney. The author has contributed to research in topics: Ab initio & Configuration interaction. The author has an hindex of 38, co-authored 135 publications receiving 4311 citations. Previous affiliations of George B. Bacskay include Australian National University.
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A quadratically convergent Hartree—Fock (QC-SCF) method. Application to closed shell systems
TL;DR: In this article, the theory of quadratically convergent Hartree-Fock method is developed which is shown to be a simple extension of single excitation CI and closely related to coupled Hartree Fock perturbation theory.
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Line strengths and updated molecular constants for the C2 Swan system
TL;DR: In this paper, the rotational line strengths for the C2 Swan system (d Π g 3 − a Π u 3 ) have been calculated for vibrational bands with v ǫ = 0 − 10 and v à = 0 - 9, and J values up to J=34-96, using previous observations in 33 vibrational band.
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Finite field method calculations. VI. Raman scatering activities, infrared absorption intensities and higher-order moments: SCF and CI calculations for the isotopic derivatives of H2O and SCF calculations for CH4
TL;DR: In this paper, a finite-field perturbation method is applied in calculating polarisabilities and polarisability gradients at the CI level for H 2 O, D 2 O and T 2 O at the SCF and CI levels, respectively.
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Finite-field method calculations. IV. Higher-order moments, dipole moment gradients, polarisability gradients and field-induced shifts in molecular properties: Application to N2, CO, CN−, HCN and HNC
TL;DR: In this article, theoretical methods developed in III are applied in calculating polarisabilities, polarisability gradients and field-induced shifts, by the finite-field method, and results for N 2, CO, CN −, HCN and HNC have been obtained at the SCF level.
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Spectroscopic constants of the X̃(1A1), ã(3B1), and Ã(1B1) states of CF2, CCl2, and CBr2 and heats of formation of selected halocarbenes: An ab initio quantum chemical study
Karina Sendt,George B. Bacskay +1 more
TL;DR: In this article, the geometries, rotational constants, harmonic force constants and frequencies, dissociation and term energies of CF2, CCl2, and CBr2 in their respective X(1A1), a(3B1), and A(1B1) states, computed by complete active space self-consistent field (CASSCF), complete active spaces second-order purturbation (cASPT2), and coupled-cluster with single, double and perturbative triple excitations [CCSD(T)] methods and cc