Related references
Note: Only part of the references are listed.Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)
Fang Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
NWChem: Past, present, and future
E. Apra et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Sree Ganesh Balasubramani et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Recent developments in the PySCF program package
Qiming Sun et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Hole-hole Tamm-Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation
Christoph Bannwarth et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
Stefan Seritan et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
Christoph Bannwarth et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
A generally applicable atomic-charge dependent London dispersion correction
Eike Caldeweyher et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations
Stefan Grimme
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Formulation and Implementation of the Spin-Restricted Ensemble Referenced Kohn-Sham Method in the Context of the Density Functional Tight Binding Approach
In Seong Lee et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model
Yoshio Nishimoto
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers
Frank Neese et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Computational Chemistry: The Fate of Current Methods and Future Challenges
Stefan Grimme et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)
Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism
Michael Filatov et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Extension of the D3 dispersion coefficient model
Eike Caldeweyher et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping
Ljiljana Stojanovic et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z=1-86)
Stefan Grimme et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Stefan Grimme et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
Anders S. Christensen et al.
CHEMICAL REVIEWS (2016)
Communication: A difference density picture for the self-consistent field ansatz
Robert M. Parrish et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Analytic formulation of derivative coupling vectors for complete active space configuration interaction wavefunctions with floating occupation molecular orbitals
Edward G. Hohenstein
JOURNAL OF CHEMICAL PHYSICS (2016)
Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Time-dependent density-functional tight-binding method with the third-order expansion of electron density
Yoshio Nishimoto
JOURNAL OF CHEMICAL PHYSICS (2015)
An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units
James W. Snyder et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Long-range correction for tight-binding TD-DFT
Alexander Humeniuk et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
V. Lutsker et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units
Edward G. Hohenstein et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Use of Nonequilibrium Work Methods to Compute Free Energy Differences Between Molecular Mechanical and Quantum Mechanical Representations of Molecular Systems
Phillip S. Hudson et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules
Michael Filatov
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2015)
Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules
Alexander Nikiforov et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Mixed Ramp-Gaussian Basis Sets
Laura K. McKemmish et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules
Christoph Bannwarth et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)
CP2K: atomistic simulations of condensed matter systems
Juerg Hutter et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
Stefan Grimme
CHEMISTRY-A EUROPEAN JOURNAL (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
Ivan S. Ufimtsev et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations
Johannes Kaestner et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Marko Schreiber et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Quantum chemistry on graphical processing units.: 1.: Strategies for two-electron integral evaluation
Ivan S. Ufimtsev et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Exploring SCC-DFTB paths for mapping QM/MM reaction mechanisms
H. Lee Woodcock et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Conical intersections and double excitations in time-dependent density functional theory
BG Levine et al.
MOLECULAR PHYSICS (2006)
Density functional based calculations for Fen (n≤32)
C Köhler et al.
CHEMICAL PHYSICS (2005)
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
Chemistry with ADF
G te Velde et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Share Paper
