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 …
Simulating X-ray spectroscopies and calculating core-excited states of molecules
During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …
witnessed an advancement triggered by the development of advanced synchrotron light …
Extension of the D3 and D4 London dispersion corrections to the full actinides series
Efficient dispersion corrections are an indispensable component of modern density
functional theory, semi-empirical quantum mechanical, and even force field methods. In this …
functional theory, semi-empirical quantum mechanical, and even force field methods. In this …
Complex linear response functions for a multiconfigurational self-consistent field wave function in a high performance computing environment
M Scott, MG Delcey - Journal of Chemical Theory and …, 2023 - ACS Publications
We present novel developments for the highly efficient evaluation of complex linear
response functions of a multiconfigurational self-consistent field (MCSCF) wave function as …
response functions of a multiconfigurational self-consistent field (MCSCF) wave function as …
MultiPsi: A python‐driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
MG Delcey - Wiley Interdisciplinary Reviews: Computational …, 2023 - Wiley Online Library
We present MultiPsi, an open‐source MCSCF program for the calculation of ground and
excited states properties of strongly correlated systems. The program currently implements a …
excited states properties of strongly correlated systems. The program currently implements a …
A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties
P Norman - Physical chemistry chemical physics, 2011 - pubs.rsc.org
The development of electronic response theory in quantum chemistry has been reviewed,
starting from the early 1970's and reaching the current state-of-the-art. The general theory …
starting from the early 1970's and reaching the current state-of-the-art. The general theory …
Asymmetric-Lanczos-chain-driven implementation of electronic resonance convergent coupled-cluster linear response theory
We present an implementation of the damped coupled-cluster linear response function
based on an asymmetric Lanczos chain algorithm for the hierarchy of coupled-cluster …
based on an asymmetric Lanczos chain algorithm for the hierarchy of coupled-cluster …
responsefun: Fun with Response Functions in the Algebraic Diagrammatic Construction Framework
We present the open-source responsefun package, which implements a universally
applicable procedure for computing molecular response properties within the algebraic …
applicable procedure for computing molecular response properties within the algebraic …
Energy-specific linear response TDHF/TDDFT for calculating high-energy excited states
An energy-specific TDHF/TDDFT method is introduced in this article for excited state
calculations. This approach extends the conventional TDHF/TDDFT implementation to …
calculations. This approach extends the conventional TDHF/TDDFT implementation to …
An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory
In this paper we present a time-domain time-dependent density functional theory (TDDFT)
approach to calculate frequency-dependent polarizability and hyperpolarizabilities. In this …
approach to calculate frequency-dependent polarizability and hyperpolarizabilities. In this …