English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Computatioal methods for large molecules

Thiel, W. (1997). Computatioal methods for large molecules. Journal of Molecular Structure: Theochem, 398-399(1), 1-6. doi:10.1016/S0166-1280(97)00039-0.

Item is

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Thiel, Walter1, Author           
Affiliations:
1Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              

Content

show
hide
Free keywords: Semiempirical methods; Hybrid methods; Analytic derivatives; MNDO; Orthogonalization corrections
 Abstract: Recent methodological developments in our group include the extension of the semiempirical MNDO formalism to d orbitals, an approach to go beyond the MNDO model by incorporating additional one-electron terms (one- and two-center orthogonalization corrections, penetration integrals, effective core potentials), and the combination of quantum mechanical and molecular mechanical methods in QM/MM hybrid schemes. The theory and parametrization of these approaches, the statistical evaluation of the results, and selected applications are discussed, as well as an efficient implementation of analytic first and second derivatives in MNDO-type methods.

Details

show
hide
Language(s): eng - English
 Dates: 1997-06-30
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/S0166-1280(97)00039-0
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of Molecular Structure: Theochem
  Other : J. Mol. Struc: THEOCHEM
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Amsterdam : Elsevier
Pages: - Volume / Issue: 398-399 (1) Sequence Number: - Start / End Page: 1 - 6 Identifier: ISSN: 0166-1280
CoNE: https://pure.mpg.de/cone/journals/resource/954925482628_1