AFIRサンプル

Options for Gaussian 03/09/16

Options for Gaussian 03/09/16

 

Level of theory

Any combination of computational method and basis set can be used.

Memory and number of processors

In GRRM17 program, you can use GauMem and GauProc options to set the amount of memory (%Mem=nMW in Gaussian) and number of processors (%NProc=n in Gaussian) for a Gaussian job. For example, the memory (%Mem=30MW) and the number of processors (%NProc=2) used in a Gaussian job can be set as:

# ADDF/B3LYP/D95V(d)
 
0 1
C         -0.000000000711          0.000000000452         -0.533622543616
O          0.000000000233          0.000000000201          0.679217381431
H          0.000000000239          0.942015259527         -1.124391918573
H          0.000000000239         -0.942015260180         -1.124391919242
Options
GauMEM = 30
GauProc = 2
 

Extra input data below the geometry section in Gaussian input

Lines between the keywords GauInpB and END will be copied at the bottom of Gaussian inputs. For example, general basis set can be used as:

# ADDF/B3LYP/GenECP
 
0 1
C         -0.000000000711          0.000000000452         -0.533622543616
O          0.000000000233          0.000000000201          0.679217381431
H          0.000000000239          0.942015259527         -1.124391918573
H          0.000000000239         -0.942015260180         -1.124391919242
Options
GauMEM = 30
GauProc = 2
GauInpB
C  0
LANL2DZ
****
O  0
 S   6  1.00
       5484.67170         0.183110000E-02
       825.234950         0.139501000E-01
       188.046960         0.684451000E-01
       52.9645000         0.232714300    
       16.8975700         0.470193000    
       5.79963530         0.358520900    
 SP  3  1.00
       15.5396160        -0.110777500         0.708743000E-01
       3.59993360        -0.148026300         0.339752800    
       1.01376180         1.130767000         0.727158600    
 SP  1  1.00
       0.27000580         1.000000000         1.000000000    
****
H  0
6-31G
****
H  0
3-21G
****
 
C  0
LANL2DZ
END
 

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Updated At:Feb. 13, 2018, 6:17 p.m.

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