Published 1978 | Version v1
Report Metadata-only

Configuration selection methods

Creators

  • 1. IBM Research Lab., San Jose, CA

Description

A partial review is presented of quantum chemistry calculations on configuration selection methods in order to understand chemical phenomena, obtain chemical data, and develop and test new quantum chemical methods. Some energy differences between orbitals are given, vibrational quanta for CO, and some force constants of HCN. A method of interacting correlated fragments for Van der Waals interaction is used to find the ground states of He and Mg, for each of which the potential curves are plotted. Also discussed are strategies for handling configurations in CI calculations. The generation of configurations from a multi-reference configuration list is given. 7 references

Additional details

Publishing Information

Imprint Title
Post Hartree-Fock: configuration interaction
Journal Page Range
p. 73-90.
Report number
LBL--8233

Conference

Title
configuration interaction.
Acronym
Workshop on study of post Hartree-Fock
Dates
14 - 16 Aug 1978.
Place
Berkeley, CA, USA.

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
11518994
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Resource subtype / Literary indicator
Conference
Descriptors DEI
CARBON MONOXIDE; CONFIGURATION INTERACTION; CORRELATIONS; ELECTRONIC STRUCTURE; HELIUM; MAGNESIUM; POTENTIAL ENERGY; REVIEWS; VAN DER WAALS FORCES; VIBRATIONAL STATES
Descriptors DEC
ALKALINE EARTH METALS; CARBON COMPOUNDS; CARBON OXIDES; CHALCOGENIDES; DOCUMENT TYPES; ELEMENTS; ENERGY; ENERGY LEVELS; EXCITED STATES; METALS; NONMETALS; OXIDES; OXYGEN COMPOUNDS; RARE GASES