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properties_and_expectation_values [2025/02/02 15:45] – [Intermolecular interaction energies] wernerproperties_and_expectation_values [2025/02/12 12:32] (current) – [Intermolecular interaction energies] werner
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 * **''UNIT''**=//unit// Specifies a unit for the printed interaction energies. Can be KCAL, KJ, AU, or CM (**default KCAL/MOL**).\\ * **''UNIT''**=//unit// Specifies a unit for the printed interaction energies. Can be KCAL, KJ, AU, or CM (**default KCAL/MOL**).\\
 * **''FAC''**=//[factors]// Factors for each monomer. For example, if the two monomers in a dimer calculation are symmetry equivalent, one can give ''FAC=[2,0]'', which means that the second monomer calculation is skipped. The sum of the factors must equal the number of monomers.\\ * **''FAC''**=//[factors]// Factors for each monomer. For example, if the two monomers in a dimer calculation are symmetry equivalent, one can give ''FAC=[2,0]'', which means that the second monomer calculation is skipped. The sum of the factors must equal the number of monomers.\\
-* **''CHARGE''**=//[charges]// Charges for each monomer (default zero)+* **''CHARGE''**=//[charges]// Charges for each monomer (default zero)\\
 * **''SPIN''**=//[spins]// Spins for each monomer. This means the number of singly occupied orbitals, i.e. 2 ms. The spin of the complex is assumed to be the sum of the monomer spins.\\ * **''SPIN''**=//[spins]// Spins for each monomer. This means the number of singly occupied orbitals, i.e. 2 ms. The spin of the complex is assumed to be the sum of the monomer spins.\\
 * ** ''FILE|SAVE''**=//filename// Save intermediate results in the given file. If the file is present, the program automatically restarts from it (unless ''NEW'' is given, see below). New results for later restarts are written to this file.\\ * ** ''FILE|SAVE''**=//filename// Save intermediate results in the given file. If the file is present, the program automatically restarts from it (unless ''NEW'' is given, see below). New results for later restarts are written to this file.\\