Cisd (configuration Interaction Singles And Doubles) - Nanotechnology

Relevant Publications

Complex potential energy surfaces with projected CAP technique: Vibrational excitation of N2.

Issue Release: 2024

High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model.

Issue Release: 2023

Photochemistry of Monohydrated Chloromethane: Formation of Free and Hydrated Cl and CH Ions from a Solvent-Shared Semi-Ion-Pair.

Issue Release: 2021

Interplay between Electronic Correlation and Metal-Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu Complexes.

Issue Release: 2018

Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework.

Issue Release: 2018

Dependence of the multipole moments, static polarizabilities, and static hyperpolarizabilities of the hydrogen molecule on the H-H separation in the ground singlet state.

Issue Release: 2018

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN.

Issue Release: 2017

Revisiting the symmetry breaking in the X̃(2)Σu (+) state of BNB.

Issue Release: 2016

Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method.

Issue Release: 2016

A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism.

Issue Release: 2016

A multireference configuration interaction study of the photodynamics of nitroethylene.

Issue Release: 2014

Chemical reactivity in the framework of pair density functional theories.

Issue Release: 2012

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions.

Issue Release: 2012

Improved version of a local contracted configuration interaction of singles and doubles with partial inclusion of triples and quadruples.

Issue Release: 2010

Issue Release: 2009

Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods.

Issue Release: 2009

Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: a solution to the problem.

Issue Release: 2008

The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.

Issue Release: 2008

Dissociation of ground and nsigma* states of CF3Cl using multireference configuration interaction with singles and doubles and with multireference average quadratic coupled cluster extensivity corrections.

Issue Release: 2007

An ab initio study of the excited States, isomerization energy profiles and conical intersections of a chiral cyclohexylidene derivative.

Issue Release: 2007

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Cisd (configuration Interaction Singles And Doubles) - Nanotechnology

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