Nova Publishers
My Account Nova Publishers Shopping Cart
HomeBooksSeriesJournalsReference CollectionseBooksInformationSalesImprintsFor Authors
            
  Top » Catalog » Books » Chemistry including Chemical Engineering » Handbook of Computational Chemistry Research Chapters » My Account  |  Cart Contents  |  Checkout   
Quick Find
  
Use keywords to find the product you are looking for.
Advanced Search
What's New? more
Transportation and Water Infrastructure Spending
$110.00
Shopping Cart more
0 items
Information
Shipping & Returns
Privacy Notice
Conditions of Use
Contact Us
Notifications more
NotificationsNotify me of updates to CONSTRAINING OPTIMIZED EXCHANGE
Tell A Friend
 
Tell someone you know about this product.
CONSTRAINING OPTIMIZED EXCHANGE $0.00
Authors:  Marcel Swart, Miquel Solŗb and F. Matthias Bickelhaupta
Abstract:
Several recent studies (J. Phys. Chem. A 2004, 108, 5479; J. Comput. Chem. 2007, 28, 2431)
have shown impressive results when replacing the non-empirical PBE density functional by
the empirical OPBE or OLYP functionals, i.e. replacing the PBE exchange functional by
Handy and Cohenís OPTX functional. To investigate the origin of the improvements, we have
placed constraints from the non-empirical PBE exchange functional on the empirical OPTX
exchange functional, and tested the performance of the resulting constrained functionals for
several characteristic chemical properties. The performance of the new functionals is tested
for a number of standard benchmark tests, such as the atomization energies of the G2 set,
accuracy of geometries for small molecules, atomic exchange energies, and proton affinities
of anionic and neutral molecules. Furthermore, the new functionals are tested against a
benchmark set of nucleophilic substitution SN2 reactions, for which we have recently
compared DFT with high-level coupled cluster CCSD(T) data (J. Comput. Chem. 2007, 28,
1551). Our study makes clear that the performance depends critically on the number of
constraints, and on the reference data to which the constrained functionals are optimized. For
each of these properties studied, there is at least one functional that performs very well.
Although a new promising functional (MLffOLYP) emerged from the set of constrained
functionals that approaches coupled-cluster accuracy for geometries and performs very well
for the energy profile of SN2 reactions, there is no one of the newly constructed functionals
that performs equally well for all properties. 


Available Options:
Version:

  Open Access item.
  Click below PDF icon for free download.

  

This is an Open Access item. Click above PDF icon for free download.
Special Focus Titles
01.The Bronze Mask: Protagonists of English Literature
02.Biotechnological Applications of Seaweeds
03.The Lonely Ape that Told Himself Stories: The Necessity of Stories for Human Survival
04.Different Aspects on Chemotherapy of Trypanosomatids
05.Pediatric Surgery Handbook for Residents and Medical Students
06.Fighting for a Gender[ed] Identity: An Ethnographic Examination of White Collar Boxers
07.Blood Viscosity: Its Role in Cardiovascular Pathophysiology and Hematology
08.Neonatal and Perinatal Mortality: Global Challenges, Risk Factors and Interventions
09.Trichotillomania (Hair Pulling Disorder): Clinical Characteristics, Psychological Interventions and Emotional Effects
10.Thyroid Nodules and Cancer: A Simplified Case Oriented Approach
11.Biliary Diseases with Pancreatic Counterparts: A New Disease Concept
12.SAFETY & PERFORMANCE
Total Respect Management (TR3M): A Novel Approach to Achieve Safety and Performance Proactively in Any Organisation

Nova Science Publishers
© Copyright 2004 - 2017

CONSTRAINING OPTIMIZED EXCHANGE