Accurate molecular polarizabilities with coupled cluster theory and machine learning
نویسندگان
چکیده
منابع مشابه
Incremental evaluation of coupled cluster dipole polarizabilities.
In this work we present the first implementation of the incremental scheme for coupled cluster linear-response frequency-dependent dipole polarizabilities. The implementation is fully automated and makes use of the domain-specific basis set approach. The accuracy of the approach is determined on the basis of a test suite of 47 molecules and small clusters. The local approximation in the coupled...
متن کاملAccurate Coupled-Cluster Solutions of the Molecular Schrodinger Equation
This paper derives from the proceedings of an invited talk I presented at the American Conference on Theoretical Chemistry (ACTC) in 1978. Besides being timely scientifically, the paper’s creation offers some amusing insight into how science is done. Quantum chemistry approxim:’ I /so!sc4.? Schrodinger equation. To be predictive “electron correlation” must be included. In the 19505 two developm...
متن کاملA coupled-cluster approach to polarizabilities: Computational aspects
We present ab initio calculations of both the dipole and quadrupole polarizabilities within the framework of the relativistic coupled-cluster theory. We directly solve the first order perturbed equation arising from a general one-electron perturbation, thereby avoiding an explicit summation over intermediate states. This method can be applied to a wide range of problems including the high preci...
متن کاملVibrational coupled cluster theory.
The theory and first implementation of a vibrational coupled cluster (VCC) method for calculations of the vibrational structure of molecules is presented. Different methods for introducing approximate VCC methods are discussed including truncation according to a maximum number of simultaneous mode excitations as well as an interaction space order concept is introduced. The theory is tested on c...
متن کاملStochastic coupled cluster theory.
We describe a stochastic coupled cluster theory which represents excitation amplitudes as discrete excitors in the space of excitation amplitudes. Reexpressing the coupled cluster (CC) equations as the dynamics of excitors in this space, we show that a simple set of rules suffices to evolve a distribution of excitors to sample the CC solution and correctly evaluate the CC energy. These rules ar...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 2019
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.1816132116