qp_set_frozen_core

Automatically finds n, the number of core electrons. Calls qp_set_mo_class setting all MOs as Active, except the \(n/2\) first ones which are set as Core. If pseudo-potentials are used, all the MOs are set as Active.

Range	Default	Small	Large
H -> He	0	0	0
Li -> Be	0	0	2
B -> Ne	2	2	2
Na -> Mg	2	2	10
Al -> Ar	10	2	10
K -> Ca	10	10	18
Sc -> Zn	10	10	18
Ga -> Kr	18	10	18
Rb -> Sr	18	18	36
Y -> Cd	18	18	36
In -> Xe	36	18	36
Cs -> Ba	36	36	54
La -> Hg	36	36	54
Tl -> Rn	54	36	54
Fr -> Ra	54	54	86
Ac -> Cn	54	54	86
Nh -> Og	86	54	86

For elements on the right of the periodic table, qp_set_frozen_core will work as expected. But for elements on the left, a small core will be chosen. For example, a Carbon atom will have 2 core electrons, but a Lithium atom will have zero.

Usage

qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small)  EZFIO_DIR

-q, --query

Prints in the standard output the number of core electrons.

-s, --small

Use a small core.

-l, --large

Use a large core.