A5011291850- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Catalysis and Oxidation Reactions
- Chemical Thermodynamics and Molecular Structure
- Crystallography and molecular interactions
University of Bristol
2018-2020
We describe the a new molecular simulation package that is designed for ab initio dynamics simulations of and condensed-phase chemical reactions other processes, with particular focus on mean-field quantum embedding methods electronic structure.
In previous work, we suggested a single-parameter hybrid functional containing novel correlation contribution based on the Unsöld approximation, UW12. This model resembles explicitly correlated part of MP2-F12 theory and can be written as an explicit formula in terms single-particle reduced density matrix. Here, further investigate functionals UW12 particular look at with large fraction exact exchange to reduce self-interaction error. We suggest two new B-LYP-osUW12 fB-LYP-osUW12. On test...
We present Unsöld-W12 (UW12), an approximation to the correlation energy of molecules that is explicit functional single-particle reduced-density matrix. The resembles one part modern explicitly correlated second-order Møller-Plesset (MP2) theory and intended as alternative MP2 in double-hybrid exchange-correlation functionals. Orbital optimization with UW12 straightforward, evaluated without a double summation over unoccupied orbitals, leading faster basis-set convergence than seen suggest...