Linker IT Software
Google
Web www.oraxcel.com
menubar-top-links menubar-top-rechts
Home Help Search Login
Welcome, Guest. Please Login.
SQL*XL: Database to Excel bridge litLIB: Excel power functions pack ExcelLock: Locking and securing your valuable Excel spreadsheets encOffice: Protect your Excel file easy and safe encOffice: Protect your Excel file easy and safe
Pages: 1
ROHF: Restricted Open shell Hartree Fock (Read 2610 times)
Gerrit-Jan Linker
YaBB Administrator
*****




Posts: 75
ROHF: Restricted Open shell Hartree Fock
01.10.10 at 15:15:55
 
ROHF: Restricted Open shell Hartree Fock
 
Open shell calculations can be performed using Unrestricted Hartree Fock (UHF) however most UHF show poor convergence and since there are different sets of orbitals for alpha and beta spin there is the problem of spin contamination.
 
In the ROHF method, the paired electrons share the same spatial orbital; thus, there is no spin contamination.  
ROHF calculations give good total energies and wave functions but the singly occupied orbital energies do not rigorously obey Koopman's theorem.
 
See Andranik Kazaryan for a short description including the energy expression.
 
See also:
Spin contamination
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1261474180/0
Back to top
 
« Last Edit: 27.07.13 at 16:31:39 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
Email WWW Gerrit-Jan Linker   IP Logged
Pages: 1