Analytic gradients for compressed multistate pair-density functional theory

On the role of symmetry in XDW-CASPT2

(2021) Stefano Battaglia et al.   JOURNAL OF CHEMICAL PHYSICS

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems

(2021) Pierre-François Loos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

(2020) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Extended Dynamically Weighted CASPT2: The Best of Two Worlds

(2020) Stefano Battaglia et al.   Journal of Chemical Theory and Computation

Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

(2020) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Modern quantum chemistry with [Open]Molcas

(2020) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Recent developments in the PySCF program package

(2020) Qiming Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

(2020) Thais R. Scott et al.   JOURNAL OF CHEMICAL PHYSICS

Astrophysical detection of the helium hydride ion HeH+

(2019) Rolf Güsten et al.   NATURE

Quantum-state–selective electron recombination studies suggest enhanced abundance of primordial HeH+

(2019) Oldřich Novotný et al.   SCIENCE

Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree–Fock Orbitals

(2019) Jie J. Bao et al.   Journal of Chemical Theory and Computation

OpenMolcas: From Source Code to Insight

(2019) Ignacio Fdez. Galván et al.   Journal of Chemical Theory and Computation

State-interaction pair-density functional theory

(2018) Andrew M. Sand et al.   JOURNAL OF CHEMICAL PHYSICS

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

(2018) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

What is the Key for Accurate Absorption and Emission Calculations, Energy or Geometry?

(2018) Denis Jacquemin   Journal of Chemical Theory and Computation

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

(2017) Andrew M. Sand et al.   Journal of Chemical Theory and Computation

Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules

(2017) Šimon Budzák et al.   Journal of Chemical Theory and Computation

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

(2016) Laura Gagliardi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Geometry optimization made simple with translation and rotation coordinates

(2016) Lee-Ping Wang et al.   JOURNAL OF CHEMICAL PHYSICS

An improved quasi-diabatic representation of the 1, 2, 31A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

(2016) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol

(2016) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

(2014) Andreas Dreuw et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Very accurate potential energy curve of the LiH molecule

(2011) Wei-Cheng Tung et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

(2011) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory

(2011) Alexander A. Granovsky   JOURNAL OF CHEMICAL PHYSICS

Tunnelling under a conical intersection: Application to the product vibrational state distributions in the UV photodissociation of phenols

(2011) Richard N. Dixon et al.   JOURNAL OF CHEMICAL PHYSICS

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

(2011) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Excited state hydrogen transfer dynamics in substituted phenols and their complexes with ammonia: ππ∗-πσ∗ energy gap propensity and ortho-substitution effect

(2010) G. A. Pino et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio characterization of the conical intersections involved in the photochemistry of phenol

(2008) Olivier P. J. Vieuxmaire et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics at conical intersections: The influence of O–H stretching vibrations on the photodissociation of phenol

(2008) Michael L. Hause et al.   JOURNAL OF CHEMICAL PHYSICS