Antisymmetrized geminal powers with larger chemical basis sets
نویسندگان
چکیده
منابع مشابه
Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics.
We have implemented the use of mixed basis sets of Gaussian one- and two-electron (geminal) functions for the calculation of second-order Møller-Plesset (MP2) correlation energies. In this paper, we describe some aspects of this implementation, including different forms chosen for the pair functions. Computational results are presented for some closed-shell atoms and diatomics. Our calculations...
متن کاملStatic and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz.
Diradical molecules are essential species involved in many organic and inorganic chemical reactions. The computational study of their electronic structure is often challenging, because a reliable description of the correlation, and in particular of the static one, requires multireference techniques. The Jastrow correlated antisymmetrized geminal power (JAGP) is a compact and efficient wave func...
متن کاملThe geminal basis in explicitly correlated wave functions
In 1985 Kutzelnigg showed that a large percentage of the electron correlation energy for helium can be recovered using a single explicitly correlated basis function, chosen to fit the cusp at the correlation hole. In particular the simple wave functionW 1⁄4 ð1þ 2 r12ÞU returned more than 80% of the correlation energy. In this paper we return to Kutzelnigg’s simple ansatz and remove the conventi...
متن کاملSelecting Representative Images from Larger Photo Sets
Selecting a single photograph to represent a set of photographs is a useful approach when creating interfaces to large photo collections. Unfortunately, many different methods for selecting photographs are used in practice today, and none have been well studied or shown to be particularly effective. In this paper we look at several different common methods for selecting a single photograph in o...
متن کاملFuzzy Cluster Analysis of Larger Data Sets
The application of fuzzy cluster analysis to larger data sets can cause runtime and memory overflow problems. While deterministic or hard clustering assigns a data object to a unique cluster, fuzzy clustering distributes the membership of a data object over different clusters. In standard fuzzy clustering, membership degrees will (almost) never become zero, so that all data objects are assigned...
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: Physical Review A
سال: 2019
ISSN: 2469-9926,2469-9934
DOI: 10.1103/physreva.99.012519