Add to ORKGA modification of a scaling method introduced for atoms by Ellison enables one to use expectation values calculated for one molecule in calculations of the energy of a second molecule isoelectronic to the first. In going from Hz to Hez2+t,h e results are only fair, but in going from LiF to BeO, the results are suffeciently good to allow prediction of equilibrium distance and several expectation values as well as energy. The dipole moment is a notable exception, which reveals one basic dissimilarity between the two molecules, the ionic character. LiF dissociates to ions, Be0 to neutral atoms, causing our method to break down at large internuclear distance. The inverse scaling transformation, from Be0 to LiF, is also accomplished, with simila...
International audienceRecently we have demonstrated that the applicability of the Tkatchenko-Scheffl...
We perform atomic-structure calculations for the neutral Ne, Mg, and Ar atoms on the basis of the re...
Under a certain scaling, the electron densities of finite systems become both large and slowly-varyi...
A modification of a scaling method introduced for atoms by Ellison enables one to use expectation va...
Single vibrational scaling factors for the calculation of enthalpies of formation at a given level o...
Novel low-scaling techniques for molecular electronic structure and property calculations are introd...
Post Hartree-Fock methods provide a well tested and theoretically sound route to the determination o...
Guided by the work of Woerdman and Monyakin, we propose rules that allow the electronic transition d...
To find a new physics beyond the Standard Model (SM), it is necessary to investigate effects that vi...
We analyze two-particle binding factors of $H_{2}$, $LiH$, and $HEH^{+}$ molecules/ions with the hel...
In the Hükkel and other methods, binding energies are calculated by subtracting the sum of orbital e...
Ultracold atoms are increasingly used for high-precision experiments that can be utilized to extract...
Beginning with the seminal paper of Born and Oppenheimer (BO) [1] in 1927, the concept of the poten...
The fraction of the total electron density within a sphere having the empirical van der Waals radius...
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continu...
International audienceRecently we have demonstrated that the applicability of the Tkatchenko-Scheffl...
We perform atomic-structure calculations for the neutral Ne, Mg, and Ar atoms on the basis of the re...
Under a certain scaling, the electron densities of finite systems become both large and slowly-varyi...
A modification of a scaling method introduced for atoms by Ellison enables one to use expectation va...
Single vibrational scaling factors for the calculation of enthalpies of formation at a given level o...
Novel low-scaling techniques for molecular electronic structure and property calculations are introd...
Post Hartree-Fock methods provide a well tested and theoretically sound route to the determination o...
Guided by the work of Woerdman and Monyakin, we propose rules that allow the electronic transition d...
To find a new physics beyond the Standard Model (SM), it is necessary to investigate effects that vi...
We analyze two-particle binding factors of $H_{2}$, $LiH$, and $HEH^{+}$ molecules/ions with the hel...
In the Hükkel and other methods, binding energies are calculated by subtracting the sum of orbital e...
Ultracold atoms are increasingly used for high-precision experiments that can be utilized to extract...
Beginning with the seminal paper of Born and Oppenheimer (BO) [1] in 1927, the concept of the poten...
The fraction of the total electron density within a sphere having the empirical van der Waals radius...
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continu...
International audienceRecently we have demonstrated that the applicability of the Tkatchenko-Scheffl...
We perform atomic-structure calculations for the neutral Ne, Mg, and Ar atoms on the basis of the re...
Under a certain scaling, the electron densities of finite systems become both large and slowly-varyi...