Assessing the Reliability of Truncated Coupled Cluster Wave Function: Estimating the Distance from the Exact Solution

Assessing the Reliability of Truncated Coupled Cluster Wave Function: Estimating the Distance from the Exact Solution

A new approach is proposed to assess the reliability of the truncated wave function methods by estimating the deviation from the full configuration interaction (FCI) wave function. While typical multireference diagnostics compare some derived property of the solution with the ideal picture of a sing...

Full description

Saved in:
Bibliographic Details
Main Author: Ádám Ganyecz (1652470) (author)
Other Authors: Zsolt Benedek (3922262) (author), Klára Petrov (19251734) (author), Gergely Barcza (1938127) (author), András Olasz (1984852) (author), Miklós A. Werner (22233261) (author), Örs Legeza (1286643) (author)
Published: 2025
Subjects:
Biophysics
Biochemistry
Medicine
Physiology
Biotechnology
Mathematical Sciences not elsewhere classified
two solutions (<
popular multireference measures
level ci expansions
full configuration interaction
active space size
</ sub >)
wave function approximations
purely wave function
approximate fci solution
wave function
>< sub
truly unique
single determinant
quality measure
presented moderate
practical question
ideal picture
exact solution
derived property
containing species
Tags: Add Tag
No Tags, Be the first to tag this record!

Similar Items