The NEO method is a natural extension of the Self-Consistent-Field methods and it inherits most of its functionalities. Thus, the keywords that are used in the SCF Job Control are used in the NEO-SCF methods with a few additional keywords. The NEO-SCF methods require definition of the nuclear basis sets (see Examples for more information). Refer to Ref.
J. Chem. Phys.
(2019), 150, pp. 201101. for selection of the protonic basis sets. Only pure (spherical) Gaussian basis sets are currently available. The following three $rem variables must be specified in order to run NEO-SCF calculations:
In addition, the following $rem variables, that appear in the conventional SCF calculations can be used to customize the NEO-SCF calculation:
Additional NEO specific $rem variables can be used to customize the NEO-SCF calculation:
The following additional $rem variables can be used to customize the NEO excited states methods calculation to obtain excitation energies:
The following $rem variable must be specified in order to run NEO-CC calculations:
The following additional $rem variables can be used to customize the NEO-RICCSD calculation: