Regular article A valence-bond-based complete-active-space
... contributes to the Pijab elements for the six carbon–carbon p bonds. However, there are six more covalent determinants (coefficient 0.146 each) with parallel spins on neighboring carbon atoms that only contribute to four Pijab elements each. Finally, there are 12 ionic terms (coefficient 0.142 each) tha ...
... contributes to the Pijab elements for the six carbon–carbon p bonds. However, there are six more covalent determinants (coefficient 0.146 each) with parallel spins on neighboring carbon atoms that only contribute to four Pijab elements each. Finally, there are 12 ionic terms (coefficient 0.142 each) tha ...
Introduction to Computational Chemistry: Theory
... The STO-3G basis set is a minimal basis set where each atomic orbital is made up of 3 Gaussians. The STO-6G basis set is a minimal basis set where each atomic orbital is made up of 6 Gaussians. Minimal basis sets are not well suited to model the anisotropic effects of bonding. Basis function exponen ...
... The STO-3G basis set is a minimal basis set where each atomic orbital is made up of 3 Gaussians. The STO-6G basis set is a minimal basis set where each atomic orbital is made up of 6 Gaussians. Minimal basis sets are not well suited to model the anisotropic effects of bonding. Basis function exponen ...
Introduction to Computational Quantum Chemistry: Theory
... Transition energies and intensities for UV and IR spectra NMR chemical shifts Dipole moments, polarisabilities and hyperpolarisabilities Reaction pathways and mechanisms ...
... Transition energies and intensities for UV and IR spectra NMR chemical shifts Dipole moments, polarisabilities and hyperpolarisabilities Reaction pathways and mechanisms ...
Thermodynamics of trajectories of a quantum harmonic
... The description of the dynamics resulting from the interaction of a quantum system with its environment is one of the key goals of modern quantum physics. We currently lack a fully satisfactory description of the multifaceted implications of the interaction between a quantum system and its surroundi ...
... The description of the dynamics resulting from the interaction of a quantum system with its environment is one of the key goals of modern quantum physics. We currently lack a fully satisfactory description of the multifaceted implications of the interaction between a quantum system and its surroundi ...
Interatomic Methods for the Dispersion Energy Derived from the
... second-order expansion of the ACFD correlation energy, and demonstrate that this formula is valid for an arbitrary collection of N fluctuating dipoles, each of which is characterized by an individual frequency-dependent polarizability. By applying the ACFD formalism we also prove, for a system of qu ...
... second-order expansion of the ACFD correlation energy, and demonstrate that this formula is valid for an arbitrary collection of N fluctuating dipoles, each of which is characterized by an individual frequency-dependent polarizability. By applying the ACFD formalism we also prove, for a system of qu ...
A Quantum Chemical Definition of Electron-Nucleus Correlation
... The importance of electron-nucleus correlation in molecular systems has triggered the introduction of explicitly correlated basis functions1–14 in non-Born-Oppenheimer methods. However, the attempts to quantify electron-nucleus correlation energy in molecular systems are rather scarce, with a few no ...
... The importance of electron-nucleus correlation in molecular systems has triggered the introduction of explicitly correlated basis functions1–14 in non-Born-Oppenheimer methods. However, the attempts to quantify electron-nucleus correlation energy in molecular systems are rather scarce, with a few no ...
Variational Methods for Electronic Structure The hydrogen atom is a
... Self Consistent Field Methods for Electronic Structure Self Consistent Field (SCF) methods were introduced by Hartree, and developed by Slater, Fock and others in the late 1920s to study the electronic structure of atoms with more than one electron. These ”Hartree-Fock” methods are widely used to co ...
... Self Consistent Field Methods for Electronic Structure Self Consistent Field (SCF) methods were introduced by Hartree, and developed by Slater, Fock and others in the late 1920s to study the electronic structure of atoms with more than one electron. These ”Hartree-Fock” methods are widely used to co ...
