![]() With the origin at this position, all three components of the nuclear dipole are zero. center and nocenter - complementary keyword pair to enable or disable translation of the center of nuclear charge to the origin.In addition, the keyword print may be qualified by the additional keyword xyz, which specifies that the coordinates should be printed in the XYZ format of molecular graphics program XMol The default is to print the output associated with the geometry. print and noprint - complementary keyword pair to enable or disable printing of the geometry.These interactions will be included if the keyword bqbq is specified. The default in NWChem is to ignore such interactions when computing energies or energy derivatives. bqbq - keyword to specify the treatment of interactions between dummy centers.This enables the user to modify the conversion factors used to convert between Angstrom and A.U. angstrom_to_au - may also be specified as ang2au.using a conversion factor computed as 0.01 times the Angstrom to A.U. pm or picometers - picometers (converts to A.U.using a conversion factor computed as 10.0 times the Angstrom to A.U. nm or nanometers - nanometers (converts to A.U.au or atomic or bohr - Atomic units (A.U.).angstroms or an - Angstroms, the default (converts to A.U.The code recognizes the following possible values for the string variable : ![]() The default conversion factor used in the code to convert from Angstrøms to Bohr is 1.8897265 which may be overidden with the angstrom_to_au keyword described below.). The default units for the geometry input are Angstrøms (Note: atomic units or Bohr are used within the code, regardless of the option specified for the input units.
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