Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …
q-Chem quantum chemistry program is provided, covering approximately the last seven …
At what chain length do unbranched alkanes prefer folded conformations?
Short unbranched alkanes are known to prefer linear conformations, whereas long
unbranched alkanes are folded. It is not known with certainty at what chain length the linear …
unbranched alkanes are folded. It is not known with certainty at what chain length the linear …
The performance of density functionals for sulfate–water clusters
The performance of 24 density functionals, Hartree–Fock, and MP2 is assessed with respect
to the CCSD (T)/CBS* energetics of 49 sulfate–water clusters with three to six water …
to the CCSD (T)/CBS* energetics of 49 sulfate–water clusters with three to six water …
Dual basis set approach for density functional and wave function embedding schemes
A dual basis (DB) approach is proposed which is suitable for the reduction of the
computational expenses of the Hartree–Fock, Kohn–Sham, and wave function-based …
computational expenses of the Hartree–Fock, Kohn–Sham, and wave function-based …
Computation of hydration free energies using the multiple environment single system quantum mechanical/molecular mechanical method
A recently developed MESS-E-QM/MM method (multiple-environment single-system
quantum mechanical molecular/mechanical calculations with a Roothaan-step …
quantum mechanical molecular/mechanical calculations with a Roothaan-step …
Adaptive-partitioning multilayer dynamics simulations: 1. On-the-fly switch between two quantum levels of theory
We propose to generalize the previously developed two-layer permuted adaptive-
partitioning quantum-mechanics/molecular-mechanics (QM/MM), which reclassifies atoms …
partitioning quantum-mechanics/molecular-mechanics (QM/MM), which reclassifies atoms …
Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method
DG Fedorov, K Kitaura - Chemical Physics Letters, 2014 - Elsevier
We developed a dual basis approach within the fragment molecular orbital formalism
enabling efficient and accurate use of large basis sets. The method was tested on water …
enabling efficient and accurate use of large basis sets. The method was tested on water …
Non-covalent interactions with dual-basis methods: Pairings for augmented basis sets
Basis set pairings for dual-basis calculations are presented for the aug-cc-pVXZ (X= D, T, Q)
series of basis sets. Fidelity with single-basis results is assessed at the second-order …
series of basis sets. Fidelity with single-basis results is assessed at the second-order …
[HTML][HTML] Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and …
Recently developed density functionals have good accuracy for both thermochemistry (TC)
and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To …
and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To …
Analytic gradients for local density fitting Hartree–Fock and Kohn–Sham methods
J Csóka, M Kállay - The Journal of Chemical Physics, 2023 - pubs.aip.org
We present analytic gradients for local density fitting Hartree–Fock (HF) and hybrid Kohn–
Sham (KS) density functional methods. Due to the non-variational nature of the local fitting …
Sham (KS) density functional methods. Due to the non-variational nature of the local fitting …