English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Semiempirical methods

Thiel, W. (2000). Semiempirical methods. In J. Grotendorst (Ed.), Modern Methods and Algorithms of Quantum Chemistry. Jülich: John von Neumann Institute for Computing.

Item is

Files

show Files
hide Files
:
nic-series-1-10.html (Publisher version), 27KB
Name:
nic-series-1-10.html
Description:
-
OA-Status:
Visibility:
Public
MIME-Type / Checksum:
text/html / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show

Creators

show
hide
 Creators:
Thiel, Walter1, Author           
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

Content

show
hide
Free keywords: -
 Abstract: Recent methodological advances in semiempirical quantum chemistry and associated algorithmic developments are reviewed. After a brief overview over the current status of established semiempirical methods, the following topics are covered: new general-purpose methods with orthogonalization corrections, MNDO-NMR chemical shifts, analytic derivatives, parallelization of semiempirical codes, and linear scaling vs combined QM/MM approaches.

Details

show
hide
Language(s): eng - English
 Dates: 2000-02
 Publication Status: Issued
 Pages: 23
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: -
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Modern Methods and Algorithms of Quantum Chemistry
Source Genre: Book
 Creator(s):
Grotendorst, J.1, Editor
Affiliations:
1 John von Neumann Institute for Computing, Jülich, ou_persistent22            
Publ. Info: Jülich : John von Neumann Institute for Computing
Pages: 23 Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: ISBN: 3-00-005618-1

Source 2

show
hide
Title: NIC Series
Source Genre: Series
 Creator(s):
Affiliations:
Publ. Info: Jülich : John von Neumann Institute for Computing
Pages: 23 Volume / Issue: 1 Sequence Number: - Start / End Page: 233 - 255 Identifier: -