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relativistic_corrections [2026/02/03 13:16] – dollrelativistic_corrections [2026/05/05 15:14] (current) – [Using the Douglas–Kroll–Hess or eXact-2-Component Hamiltonians] werner
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 ''%%SET,DKHO=101%%''\\ ''%%SET,DKHO=101%%''\\
 somewhere in the input before the first energy calculation. somewhere in the input before the first energy calculation.
 +
 +With MOLPRO_2026.1 or later, DKROLL and DKHO are set automatically if a DK default basis set is given. Then all atoms must have the same basis type (either -DK, -DK3, or -X2C), otherwise the program will stop with an error message. With -DK, -DK3 and -X2C the variable DKHO will be set to 2,3, or 101, respectively. Other values can be chosen by setting the variable DKHO ''after'' the basis input.
  
 Alternatively, these values can be given as options on the ''INT'' command: Alternatively, these values can be given as options on the ''INT'' command:
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 ''%%INT,DKHO=101%%'' ''%%INT,DKHO=101%%''
  
-The DKH option ''DKROLL'' is available for compatibility with earlier versions of Molpro. If only ''DKROLL=1'' is given, the default for ''DKHO'' is 2. Setting ''DKROLL=0'' disables DKH and X2C, independently of the setting of ''DKHO''. DKH is also disabled by setting ''DKHO=0'', unless ''DKROLL=1'' is set. In order to avoid confusion, it is recommended only to use ''DKHO'' and never set ''DKROLL''.+The DKH option ''DKROLL'' is available for compatibility with earlier versions of Molpro. If only ''DKROLL=1'' is given, the default for ''DKHO'' is 2. Setting ''DKROLL=0'' disables DKH and X2C, independently of the setting of ''DKHO''. DKH is also disabled by setting ''DKHO=0'', unless ''DKROLL=1'' is set. In order to avoid confusion, it is recommended only to use ''DKHO'' and never set ''DKROLL''. Any of these values must be given AFTER the basis input.
  
 The value of ''DKHP'' specifies the parametrization for the DKH treatment (it has no effect for X2C): The value of ''DKHP'' specifies the parametrization for the DKH treatment (it has no effect for X2C):