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 …
A mountaineering strategy to excited states: Highly accurate reference energies and benchmarks
Striving to define very accurate vertical transition energies, we perform both high-level
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
A mountaineering strategy to excited states: Highly accurate energies and benchmarks for medium sized molecules
PF Loos, F Lipparini, M Boggio-Pasqua… - Journal of Chemical …, 2020 - ACS Publications
Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
Assessing the performances of CASPT2 and NEVPT2 for vertical excitation energies
Methods able to simultaneously account for both static and dynamic electron correlations
have often been employed, not only to model photochemical events but also to provide …
have often been employed, not only to model photochemical events but also to provide …
[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 …
Multireference theories of electron correlation based on the driven similarity renormalization group
C Li, FA Evangelista - Annual Review of Physical Chemistry, 2019 - annualreviews.org
The driven similarity renormalization group (DSRG) provides an alternative way to address
the intruder state problem in quantum chemistry. In this review, we discuss recent …
the intruder state problem in quantum chemistry. In this review, we discuss recent …
Assessment of n-electron valence state perturbation theory for vertical excitation energies
I Schapiro, K Sivalingam, F Neese - Journal of Chemical Theory …, 2013 - ACS Publications
The multireference n-electron Valence State Perturbation Theory is applied to a benchmark
set of 28 organic molecules compiled by Schreiber et al. J. Chem. Phys.(2008) 128, 13 …
set of 28 organic molecules compiled by Schreiber et al. J. Chem. Phys.(2008) 128, 13 …
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 …
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 …