The D alton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
Recent advances in wave function-based methods of molecular-property calculations
T Helgaker, S Coriani, P Jørgensen… - Chemical …, 2012 - ACS Publications
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
The Chronus quantum software package
Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …
GNU General Public License v2) software infrastructure which targets the solution of …
A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation-and time-dependent basis sets
A general method is presented for the calculation of molecular properties to arbitrary order at
the Kohn–Sham density functional level of theory. The quasienergy and Lagrangian …
the Kohn–Sham density functional level of theory. The quasienergy and Lagrangian …
An ab initio linear response method for computing magnetic circular dichroism spectra with nonperturbative treatment of magnetic field
Magnetic circular dichroism (MCD) experiments provide a sensitive tool for exploring
geometric, magnetic, and electronic properties of chemical complexes and condensed …
geometric, magnetic, and electronic properties of chemical complexes and condensed …
Simulating magnetic circular dichroism spectra with real-time time-dependent density functional theory in gauge including atomic orbitals
Magnetic circular dichroism (MCD) spectra are able to provide insights into the geometric,
electronic, and magnetic properties of chemical systems. However, they can be challenging …
electronic, and magnetic properties of chemical systems. However, they can be challenging …
The ab initio calculation of molecular electric, magnetic and geometric properties
R Bast, U Ekström, B Gao, T Helgaker… - Physical Chemistry …, 2011 - pubs.rsc.org
We give an account of some recent advances in the development of ab initio methods for the
calculation of molecular response properties, involving electric, magnetic, and geometric …
calculation of molecular response properties, involving electric, magnetic, and geometric …
Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra
The relative position of La and Lb ππ* electronic states in purine nucleobases is a much
debated topic, since it can strongly affect our understanding of their photoexcited dynamics …
debated topic, since it can strongly affect our understanding of their photoexcited dynamics …
Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian
F Pawłowski, J Olsen, P Jørgensen - The Journal of Chemical Physics, 2015 - pubs.aip.org
The time-dependent Schrödinger equation for a time-periodic perturbation is recasted into a
Hermitian eigenvalue equation, where the quasi-energy is an eigenvalue and the time …
Hermitian eigenvalue equation, where the quasi-energy is an eigenvalue and the time …