# Molecular gradients and hessians implemented in density functional theory

## Related Articles

- Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set. Oberhofer, Harald; Blumberger, Jochen // Journal of Chemical Physics;12/28/2010, Vol. 133 Issue 24, p244105
We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the...

- Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. Kapil, V.; VandeVondele, J.; Ceriotti, M. // Journal of Chemical Physics;2016, Vol. 144 Issue 5, p1
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even though recent developments have...

- Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional. Grabowski, Ireneusz; Hirata, So; Ivanov, Stanislav; Bartlett, Rodney J. // Journal of Chemical Physics;3/15/2002, Vol. 116 Issue 11, p4415
Using the optimized effective potential (OEP) method in conjunction with an orbital-dependent correlation functional developed on the basis of second-order many-body perturbation theory [MBPT(2)], we perform ab initio correlated density functional calculations. Unlike other density functional...

- On the relation between electronic structure and molecular dynamics. II. Sensitivity of collision... Lazarides, A.A.; Rabitz, H. // Journal of Chemical Physics;7/22/1997, Vol. 107 Issue 4, p1163
Studies the relation between electronic structure and molecular dynamics in hydrogen. Sensitivity of collision-induced rotational excitation of hydrogen by helium to the electronic wave function; Calculation of the electronic wave function sensitivities; Cross section sensitivities; Rate...

- Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides. Peterson, Kirk A.; Kendall, Rick A.; Dunning, Thom H. // Journal of Chemical Physics;8/1/1993, Vol. 99 Issue 3, p1930
Potential energy functions have been calculated for the electronic ground states of the first row diatomic hydrides BH, CH, NH, OH, and HF using single- (HF+1+2) and multi- (GVB+1+2 and CAS+1+2) reference internally contracted single and double excitation configuration interaction (CI) wave...

- Electron structure of hypothetical IVâ€“IVâ€“IV2-type crystals having a chalcopyrite-type lattice. Basalaev, Yu. M.; Poplavnoi, A. S. // Russian Physics Journal;Sep2009, Vol. 52 Issue 9, p992
The article offers information on electronic structure of several hypothetical crystals having chalcopyrite-type lattice. Calculations of the electron structure for the crystals with the parameters obtained by the first-principles geometry optimization in the context of density functional theory...

- Density-functional and electron correlated study of five linear birefringencesâ€”Kerr, Cottonâ€“Mouton, Buckingham, Jones, and magnetoelectricâ€”in gaseous benzene. Rizzo, Antonio; Cappelli, Chiara; Jansík, Branislav; Jonsson, Dan; Pawe&lstrock;ek; Coriani, Sonia; Ågren, Hans // Journal of Chemical Physics;11/8/2004, Vol. 121 Issue 18, p8814
We present the results of an extended study of five birefringencesâ€”Kerr, Cottonâ€“Mouton, Buckingham, Jones, and Magnetoelectricâ€”on benzene in the gas phase. The relevant molecular quantitiesâ€”first-order properties, linear, quadratic, and cubic response...

- Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction. Blumberger, Jochen; Sprik, Michiel // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Mar2006, Vol. 115 Issue 2/3, p113
Applying density functional theory (DFT)-based molecular dynamics simulation methods we investigate the effect of explicit treatment of electronic structure on the solvation free energy of aqueous Ru2+ and Ru3+.Our approach is based on the Marcus theory of redox half reactions, focussing on the...

- Structural and electronic structure differences due to the O—HÂ·Â·Â·O and O—HÂ·Â·Â·S bond formation in selected benzamide derivatives: a first-principles molecular dynamics study. Jezierska, Aneta; Panek, Jarosław J.; Mazzarello, Riccardo // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Nov2009, Vol. 124 Issue 5/6, p319
Density functional theory-based methods were employed to obtain static and dynamical descriptions of the molecular properties of 2-hydroxy- N-methylbenzamide and 2-hydroxy- N-methylthiobenzamide; compounds containing Oâ€“HÂ·Â·Â·O and Oâ€“HÂ·Â·Â·S strong, intramolecular...