This optional keyword controls energy output from an apolar solvation calculation. The syntax is where is a string denoting what type of energy to calculate:no- (Deprecated) don't calculate any energies.
total- Calculate and return total apolar energy for the entire molecule.
comps- Calculate and return total apolar energy for the entire molecule as well as the energy components for each atom.
Note that this option must be used consistently for all calculations that will appear in subsequent PRINT statements. For example, if the statement appears in the input file, then both calculations 1 and 2 must have calcenergy keywords present with the same values for flag. |
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