Efficient and accurate treatment of weak pairs in local CCSD(T) calculations
نویسندگان
چکیده
منابع مشابه
Efficient and accurate treatment of weak pairs in local CCSD(T) calculations.
Local coupled cluster theory is based on (i) a restriction of the list of pairs (or triples) of occupied molecular orbitals, and (ii) a truncation of the virtual space to orbital pair (or triple) specific subspaces. The latter is motivated by an exponential decay of the contributions to the pair energy with respect to the distance between related local occupied and virtual orbitals; the former ...
متن کاملLocal weak-pairs pseudospectral multireference configuration interaction
We present a new reduced scaling multireference singles and doubles configuration interaction ~MRSDCI! algorithm based upon the combination of local correlation and pseudospectral methods. Taking advantage of the locality of the Coulomb potential, the weak-pairs approximation of Saebo” and Pulay is employed to eliminate configurations having simultaneous excitations out of pairs of distant, wea...
متن کاملAccurate and efficient linear scaling DFT calculations with universal applicability.
Density functional theory calculations are computationally extremely expensive for systems containing many atoms due to their intrinsic cubic scaling. This fact has led to the development of so-called linear scaling algorithms during the last few decades. In this way it becomes possible to perform ab initio calculations for several tens of thousands of atoms within reasonable walltimes. However...
متن کاملEfficient determination of accurate atomic polarizabilities for polarizeable embedding calculations
We evaluate embedding potentials, obtained via various methods, used for polarizable embedding computations of excitation energies of para-nitroaniline in water and organic solvents as well as of the green fluorescent protein. We found that isotropic polarizabilities derived from DFTD3 dispersion coefficients correlate well with those obtained via the LoProp method. We show that these polarizab...
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: The Journal of Chemical Physics
سال: 2013
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4826534