Gaussian 03 Online Manual
Last update: 9 February 2007


These method keywords request the Gaussian-1 (more colloquially known as G1) [80,81], Gaussian-2 (G2) [82], and Gaussian-3 (G3) [84] methods for computing very accurate energies. G2MP2 requests the modified version of G2 known as G2(MP2), which uses MP2 instead of MP4 for the basis set extension corrections [83], and is nearly as accurate as the full G2 method at substantially reduced computational cost. G3MP2 requests the similarly modified G3(MP2) method [85]. The G3 variants using B3LYP structures and frequencies [86] are requested with the G3B3 and G3MP2B3 keywords.

All of these methods are complex energy computations involving several pre-defined calculations on the specified molecular system. All of the distinct steps are performed automatically when one of these keywords is specified, and the final computed energy value is displayed in the output. No basis set keyword should be specified with these keywords.

Either of the Opt=Maxcyc=n or QCISD=Maxcyc=n keywords may be used in conjunction with any of the these keywords to specify the maximum number of optimization or QCISD cycles, respectively.

You should specify alternative isotopes for these jobs using the standard method. However, the ReadIsotopes option is retained for rerunning completed calculations under different conditions (see the examples).

Specify alternate temperature, pressure, and/or isotopes (the defaults are 298.15 K, 1 atmosphere, and the most abundant isotopes). This information appears in a separate input section having the format:

temp pressure [scale]                                                            Must be real numbers.      
 isotope mass for atom 1      
 isotope mass for atom 2      	
isotope mass for atom n 

where temp, pressure, and scale are the desired temperature, pressure, and an optional scale factor for frequency data when used for thermochemical analysis (the default value for the corresponding model is used if scale is omitted or set to 0.0); these values must be real numbers. The remaining lines hold the isotope masses for the various atoms in the molecule, arranged in the same order as they appeared in the molecule specification section. If integers are used to specify the atomic masses, the program will automatically use the corresponding actual exact mass (e.g., 18 specifies O18, and Gaussian uses the value 17.99916).

Resume a partially-completed calculation from its checkpoint file. When used in combination with ReadIso, this option allows for the rapid computation of the energy using different thermochemistry parameters and/or isotope selections.

Assume that the specified checkpoint file contains the results of a Hartree-Fock frequency calculation at the HF/6-31G* optimized structure, and begins the G2 calculation from that point (implies Geom=AllCheck).

Calculation Summary Output. After all of the output for the component job steps, Gaussian prints a table of results for these methods. Here is the output from a G2 calculation:

Temperature=       298.150000   Pressure=           1.000000 
E(ZPE)=               .020511   E(Thermal)=          .023346 
E(QCISD(T))=       -76.276078   E(Empiric)=         -.024560 
DE(Plus)=            -.010827   DE(2DF)=            -.037385 
G1(0 K)=           -76.328339   G1 Energy=        -76.325503 
G1 Enthalpy=       -76.324559   G1 Free Energy=   -76.303182 
E(Delta-G2)=         -.008275   E(G2-Empiric)=       .004560 
G2(0 K)=           -76.332054   G2 Energy=        -76.329219 
G2 Enthalpy=       -76.328274   G2 Free Energy=   -76.306897 

The temperature and pressure appear first, followed by the various components used to compute the G2 energy. The output concludes with the G2 energy at 0 K and at the specified temperature (the latter includes a full thermal correction rather than just the zero-point energy correction), and (in the final output line) the G2 theory predictions for the enthalpy and Gibbs free energy (both computed using the thermal-corrected G2 energy). (Note that the same quantities predicted at the G1 level are also printed in this summary section.)

The energy labels thus have the following meanings (G2 is used as an example):

G2 (0 K)
Zero-point-corrected electronic energy: E0 = Eelec + ZPE

G2 Energy
Thermal-corrected energy: E = E0 + Etrans + Erot + Evib

G2 Enthalpy
Enthalpy computed using the G2 predicted energy: H = E + RT

G2 Free Energy
Gibbs Free Energy computed using the G2 predicted energy: G = H - TS

Rerunning the Calculation at a Different Temperature. The following two-step job illustrates the method for running a second (very rapid) G2 calculation at a different temperature. This job computes the G2 energy at 298.15 K and then again at 300 K:

# G2 Test       

G2 on formaldehyde
0 1 
molecule specification 
# G2(Restart,ReadIso) Geom=Check      

Repeat at 300 K  

300.0 1.0 
isotope specifications