Single-reference ab initio methods for the calculation of excited states of large molecules
Since the electronic Schrödinger equation (SE) was first written down, it was clear that it
cannot be solved exactly for real molecular systems due to the electron-electron interaction …
cannot be solved exactly for real molecular systems due to the electron-electron interaction …
Time-dependent density-functional theory: concepts and applications
CA Ullrich - 2011 - books.google.com
Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …
interacting electronic many-body systems formally exactly and in a practical and efficient …
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
R Bauernschmitt, R Ahlrichs - Chemical Physics Letters, 1996 - Elsevier
Time dependent density functional methods are applied in the adiabatic approximation to
compute low-lying electronic excitations of N2, ethylene, formaldehyde, pyridine and …
compute low-lying electronic excitations of N2, ethylene, formaldehyde, pyridine and …
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
Time-dependent density-functional (TDDFT) methods are applied within the adiabatic
approximation to a series of molecules including C 70. Our implementation provides an …
approximation to a series of molecules including C 70. Our implementation provides an …
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese - Coordination Chemistry Reviews, 2009 - Elsevier
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …
to the calculation of molecular properties of inorganic compounds. After introducing some …
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
M Schreiber, MR Silva-Junior, S Sauer… - The Journal of chemical …, 2008 - pubs.aip.org
A benchmark set of 28 medium-sized organic molecules is assembled that covers the most
important classes of chromophores including polyenes and other unsaturated aliphatic …
important classes of chromophores including polyenes and other unsaturated aliphatic …
Implementation of time-dependent density functional response equations
SJA Van Gisbergen, JG Snijders… - Computer Physics …, 1999 - Elsevier
Time-dependent density functional theory provides a first principles method for the
calculation of frequency-dependent polarizabilities, hyperpolarizabilities, excitation energies …
calculation of frequency-dependent polarizabilities, hyperpolarizabilities, excitation energies …
Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules
Predicting the electronic structure of extended organic molecules constitutes an important
fundamental task of modern chemistry. Studies of electronic excitations, charge-transfer …
fundamental task of modern chemistry. Studies of electronic excitations, charge-transfer …
The subsystem quantum chemistry program Serenity
Abstract SERENITY [J Comput Chem. 2018; 39: 788–798] is an open‐source quantum
chemistry software that provides an extensive development platform focused on quantum …
chemistry software that provides an extensive development platform focused on quantum …
NWChem: Recent and Ongoing Developments
This paper summarizes developments in the NWChem computational chemistry suite since
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …