Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
[HTML][HTML] The ORCA quantum chemistry program package
F Neese, F Wennmohs, U Becker… - The Journal of chemical …, 2020 - pubs.aip.org
In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …
described. We start with a short historical perspective of how the project began and go on to …
Single-and multireference electronic structure calculations for constructing potential energy surfaces
R Dawes, SA Ndengué - International Reviews in Physical …, 2016 - Taylor & Francis
Recent developments in single and multireference electronic structure methods and the
approaches suitable to generate ab initio data that may be employed in the construction of …
approaches suitable to generate ab initio data that may be employed in the construction of …
[HTML][HTML] Perspective: Multireference coupled cluster theories of dynamical electron correlation
FA Evangelista - The Journal of Chemical Physics, 2018 - pubs.aip.org
Predicting the electronic structure and properties of molecular systems that display strong
electron correlation effects continues to remain a fundamental theoretical challenge. This …
electron correlation effects continues to remain a fundamental theoretical challenge. This …
Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization …
Y Kurashige, J Chalupský, TN Lan… - The Journal of chemical …, 2014 - pubs.aip.org
We report an extension of our previous development that incorporated quantum-chemical
density matrix renormalization group (DMRG) into the complete active space second-order …
density matrix renormalization group (DMRG) into the complete active space second-order …
A driven similarity renormalization group approach to quantum many-body problems
FA Evangelista - The Journal of chemical physics, 2014 - pubs.aip.org
Applications of the similarity renormalization group (SRG) approach [F. Wegner, Ann. Phys.
506, 77 (1994) and SD Głazek and KG Wilson, Phys. Rev. D 49, 4214 (1994)] to the …
506, 77 (1994) and SD Głazek and KG Wilson, Phys. Rev. D 49, 4214 (1994)] to the …
Multireference driven similarity renormalization group: A second-order perturbative analysis
C Li, FA Evangelista - Journal of Chemical Theory and …, 2015 - ACS Publications
We introduce a multireference version of the driven similarity renormalization group (DSRG)
approach [Evangelista, FAJ Chem. Phys. 2014, 141, 054109] based on a generalized …
approach [Evangelista, FAJ Chem. Phys. 2014, 141, 054109] based on a generalized …
Improvement of ab initio ligand field theory by means of multistate perturbation theory
Over the last few years, ab initio ligand field theory (AILFT) has evolved into an important
tool for the extraction of ligand field models from ab initio calculations. The inclusion of …
tool for the extraction of ligand field models from ab initio calculations. The inclusion of …
Automatic active space selection for the similarity transformed equations of motion coupled cluster method
An efficient scheme for the automatic selection of an active space for similarity transformed
equations of motion (STEOM) coupled cluster method is proposed. It relies on state …
equations of motion (STEOM) coupled cluster method is proposed. It relies on state …