# Computational synthesis of C cyano- and azopolyderivatives

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Application of the Roothaan-Bagus method (Hartree-Fock atomic theory) for atoms with one open fn-shell is considered. Energy values for lanthanide atoms in the ground and excited states are calculated by minimization methods of the first and second orders within the limits of...

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The authors report the implementation of geometry gradients for quasirelativistic two-component Hartree-Fock and density functional methods using either the zero-order regular approximation Hamiltonian or spin-dependent effective core potentials. The computational effort of the resulting program...

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Analytical Hartreeâ€“Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one- and two-dimensional periodicity. As in most molecular codes, Gaussian type orbitals are used to express the wavefunction. Examples...

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The applicability of a combined open-shell Hartree-Fock theory of atomic-molecular and nuclear systems to the states of a single configuration which has the arbitrary symmetry of open shells is explicitly demonstrated by calculations based on the combined Hartree-Fock-Roothaan equations for...

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We use Cholesky decomposition of the density matrix in atomic orbital basis to define a new set of occupied molecular orbital coefficients. Analysis of the resulting orbitals (â€œCholesky molecular orbitalsâ€) demonstrates their localized character inherited from the sparsity of the...

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We compute molecular Hartree-Fock-Kohn-Sham correlation potentials from ab initio coupled-cluster densities via a modified Zhao, Morrison and Parr [Phys. Rev. A, 50, (1994) 2138] scheme involving exact exchange. We examine the potential for several small systems, and observe complex structure....

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For a given chemical system we present a systematic approach to predict structures, which may exist at high pressure, by investigating the global enthalpy landscape. We combine global optimizations, based on empirical potential energy functions, and local optimizations (volume, cell shape, and...