X

Search Results

Searching....

B.1 Q-Chem Text Input Summary

B.1.11 Keyword: $multipole_field

(April 13, 2024)

A multipole field can be applied to the molecule under investigation by specifying the $multipole_field input section. Each line in this section consists of a single component of the applied field, in the following format:

$multipole_field
   field_component_1   value_1
   field_component_2   value_2
$end

Each field_component is stipulated using the Cartesian representation: x, y, or z for dipole field components; xx, xy, etc. for quadrupole field components, . The value of each field component should be provided in atomic units. Contrary to the convention in many textbooks, within Q-Chem electric field lines are defined to run from negative charge to positive charge. 1113 Shaik S. et al.
Chem. Soc. Rev.
(2018), 47, pp. 5125.
Link
, 1112 Shaik S. et al.
J. Am. Chem. Soc.
(2020), 142, pp. 12551.
Link