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- Alexander Yu Sokolov, Henry F Schaefer
- Dalton transactions
- 2011

Recently synthesized by the group of Sadler, the platinum(IV) diazido complexes [Pt(N(3))(2)(OH)(2)(L')(L'')] (L' and L'' are N-donor ligands) have potential to be used as photoactivatable metallodrugs in cancer chemotherapy. In the present study optimized structures and UV-Vis electronic spectra of trans,trans,trans- and… (More)

- Alexander Yu Sokolov, Garnet Kin-Lic Chan
- The Journal of chemical physics
- 2016

We discuss the time-dependent formulation of perturbation theory in the context of the interacting zeroth-order Hamiltonians that appear in multi-reference situations. As an example, we present a time-dependent formulation and implementation of second-order n-electron valence perturbation theory. The resulting time-dependent n-electron valence second-order… (More)

- Alexander Yu Sokolov, Garnet Kin-Lic Chan
- The Journal of chemical physics
- 2015

We describe how multireference dynamic correlation theories can be naturally obtained as single-reference correlation theories in a canonically transformed frame. Such canonically transformed correlation theories are very simple and involve identical expressions to their single-reference counterparts. The corresponding excitations involve quasiparticles… (More)

- Robert M Parrish, Lori A Burns, +23 authors C David Sherrill
- Journal of chemical theory and computation
- 2017

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the… (More)

- Alexander Yu Sokolov, Garnet Kin-Lic Chan
- The Journal of chemical physics
- 2016

- M P Besuglov, B M Bobchenko, +17 authors N A Khaldeeva
- 2000

The total, elastic and inelastic cross-sections for quasi-coherent interactions of protons with Si have been measured using hadron-gamma coincidence method at the energy 1 GeV. The limits for the existence of long-lived excited states of the Si nucleus have been obtained in the range of energies from 0 to 0.8 GeV.

- Andreas V Copan, Alexander Yu Sokolov, Henry F Schaefer
- Journal of chemical theory and computation
- 2014

We present an extensive benchmark study of density cumulant functional theory (DCFT) for thermochemistry and kinetics of closed- and open-shell molecules. The performance of DCFT methods (DC-06, DC-12, ODC-06, and ODC-12) is compared to that of coupled-electron pair methods (CEPA0 and OCEPA0) and coupled-cluster theory (CCSD and CCSD(T)) for the description… (More)

- Alexander Yu Sokolov, D Brandon Magers, Judy I Wu, Wesley D Allen, Paul V R Schleyer, Henry F Schaefer
- Journal of chemical theory and computation
- 2013

The planarity and 10 π-electron aromaticity of the free cyclooctatetraene dianion (C8H8 2−, COT2−) have been questioned recently on the basis of conflicting density functional and second-order Møller−Plesset perturbation computations. Rigorous coupled-cluster methods are employed here to establish the structure and properties of COT2−. Like many multiply… (More)

- Alexander Yu Sokolov, Jeremiah J Wilke, Andrew C Simmonett, Henry F Schaefer
- The Journal of chemical physics
- 2012

Density cumulant functional theory (DCFT) is one of a number of nascent electron correlation methods that are derived from reduced density matrices and cumulants thereof, instead of the wavefunction. Deriving properties from the density cumulant naturally yields methods that are size extensive and size consistent. In this work, we derive expressions for the… (More)

- Alexander Yu Sokolov, Samyak Mittal, Andrew C Simmonett, Henry F Schaefer
- Journal of chemical theory and computation
- 2012

The t-butyl radical and its anion are studied theoretically using state-of-the-art quantum mechanical methods including coupled cluster theory with full single, double, and triple excitations (CCSDT) and CCSDT with perturbative quadruple excitations [CCSDT(Q)], in concert with large correlation-consistent cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5) basis sets.… (More)