4.12 CTOCD setting

Set the CTOCD variant:

• CO

  common origin, the constant components of the displacement vector $𝐝$ are set by the -g option, the default value is 0,0,0;

• DZ1

  diamagnetic zero, in this case the displacement vector is set to the point in which the current density is computed, $𝐝=𝐝(𝐫)=𝐫$, see KB, LMZ;

• DZ2

  as DZ1 with weighted shift of the origin toward the nearest nucleus, see KB, FZCS;

• PZ1

  paramagnetic zero, the displacement vector is set to a point for annihilating the components of the current density perpendicular to $𝐁$, see ZLMP;

• PZ2

  as PZ1 with weighted shift of the origin toward the nearest nucleus, see Z;

• GRRO

  after the GRadient of RhO, see BMZ

• GPRO

  after the Gradient and a Power of RhO, see BMZ

• GRLN

  after Gradiant of Rho Log-Nat

• CSGT

  after the Continuous Set of Gauge Transformations, see CTKF

• BS

  as CSGT with atomic size adjustments using empirical atomic radii of Bragg and Slater, see B

• BCP

  as CSGT with atomic size adjustments using atomic radii obtained from the bond critical points of the electron density, see MSZ;
  this method is available only through Route 3, see section 3.3, generating the fort.* files using the following sequence of commands
  > unpackwfx gaussian-file[.wfx]
  > MOLGRA > MGout.txt
  > unpackwfx gaussian-file[.wfx] -bcp MGout.txt

Relevant only when -m CO, with the component of the origin displacement vector, by default is 0,0,0.

Choose which component among diamagnetic, paramagnetic and total of the current density vector is computed. When -m DZ1, diamagnetic=transnational and paramagnetic=rotational. By default is 0 (Total).

Relevant only when -m GRRO/GPRO, set the value of the parameter.

Select which occupied MO’s are in the sum, it must be followed by $n+1$ values, the first indicating the number of MO’s, the remaining are the MO canonical indices. When the number of MO’s is negative, the MO’s are deleted from the total sum. In addition to symmetry labels, a symmetry classification of the orbitals can be obtained running TIPOMO.

Followed by a file name, the same as -q with the $n+1$ values read from the file.