Gaussian 98 Methods Availability

If no method keyword is specified, HF is assumed. Most method keywords may be prefaced by:

R closed-shell restricted wave functions
U open-shell unrestricted wave functions
RO open-shell restricted wave functions

However, RO is available only for HF, all density functional methods, and AM1 energies and gradients, and MP2 energies.

Method Keyword SP Opt (an) Freq (an) IRC Scan LST Force Polar Volume Stable
SCF Methods: Hartree-Fock
HF
X
X
X
X
X
X
X
X
X
X
Complete Active Space SCF
CASSCF
X
X
X
X
X
X
X
X
X
Generalized Valence Bond
GVB
X
X
  
X
X
X
X
  
X
  
Post-SCF Methods:
Moeller-Plesset Perturbation
MP2
X
X
X
X
X
X
X
X
X
  
 
MP3
X
X
  
X
X
X
X
  
X
  
 
MP4(SDQ)
X
X
  
X
X
X
X
  
X
  
 
MP4(SDTQ)
X
      
X
X
        

MP5
X
      
X
X
        
Configuration Interaction
CI
X
X
  
X
X
X
X
  
X
  
Quadratic Configuration Interaction
QCISD
X
X
  
X
X
X
X
  
X
  
QCISD with Triples
QCISD(T)
X
      
X
X
        
Coupled Cluster
CCD
X
X
  
X
X
X
X
  
X
  
CCD with Singles
CCSD
X
      
X
X
        
Brueckner Doubles
BD
X
      
X
X
        
Propagator Methods (e- attach/loss)
*OVGF
X
                  
Density Functional Methods: LSD Exchange
Slater, S*
X
X
X
X
X
X
X
X
X
X
Xa Exchange
Xalpha, XA
X
X
X
X
X
X
X
X
X
X
Becke 1988 Exchange
HFB, B*
X
X
X
X
X
X
X
X
X
X
Vosko, Wilk, & Nusair correlation
*VWN
X
X
X
X
X
X
X
X
X
X
Vosko, Wilk, & Nusair functional V
*VWN5
X
X
X
X
X
X
X
X
X
X
Lee, Yang, and Parr Correlation
*LYP
X
X
X
X
X
X
X
X
X
X
Perdew 1981 Correlation
*PL
X
X
X
X
X
X
X
X
X
X
Perdew 1986 Correlation
*P86
X
X
X
X
X
X
X
X
X
X
Perdew 1991 Correlation
*PW91
X
X
X
X
X
X
X
X
X
X
Becke 3-parameter Hybrids
Becke3*
X
X
X
X
X
X
X
X
X
X
High-Accuracy Energies: Gaussian 2 and 3 Theories
G2, G3*
X
                  
Complete Basis Set Methods
CBS-*
X
                    
Excited State Calculations CIS X X X X X X X X    
Semi-Empirical Methods *NDO, AM1, PM3 X X X X X X X      

(Based on: Gaussian 98 User's Reference, Frisch, M. J.; Frisch, A.; Foresman, J. B., Gaussian, Inc., Pittsburgh, PA, 1999; p. 24.)

This page last modified 9:08 AM on Monday May 29th, 2006.
Webmaster, Department of Chemistry, University of Maine, Orono, ME 04469