Command Line Interface

Command Line Interface#

Penguin can be run in the command line as follows:

penguin input_file [output_file]

where the output is written to the terminal if no output_file is specified.

Minimal Input File#

@method settings  
basis: STO-3G  
@end  

@jobs  
task: scf  
@end  

@molecule  
charge: 0  
multiplicity: 1  
units: bohr  
xyz:  
O        0.0000000000    0.0000000000    0.0000000000  
H        0.0000000000    1.4304281903    1.1071565216  
H        0.0000000000   -1.4304281903    1.1071565216  
@end
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