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qp2/man/qp_set_frozen_core.1

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.TH "QP_SET_FROZEN_CORE" "1" "Jun 15, 2019" "2.0" "Quantum Package"
.SH NAME
qp_set_frozen_core \- | Quantum Package >
.
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.sp
Automatically finds \fIn\fP, the number of core electrons. Calls
qp_set_mo_class setting all MOs as \fBActive\fP, except the
n/2 first ones which are set as \fBCore\fP\&. If pseudo\-potentials
are used, all the MOs are set as \fBActive\fP\&.
.TS
center;
|l|l|l|l|.
_
T{
Range
T} T{
Default
T} T{
Small
T} T{
Large
T}
_
T{
H \-> He
T} T{
0
T} T{
0
T} T{
0
T}
_
T{
Li \-> Be
T} T{
0
T} T{
0
T} T{
2
T}
_
T{
B \-> Ne
T} T{
2
T} T{
2
T} T{
2
T}
_
T{
Na \-> Mg
T} T{
2
T} T{
2
T} T{
10
T}
_
T{
Al \-> Ar
T} T{
10
T} T{
2
T} T{
10
T}
_
T{
K \-> Ca
T} T{
10
T} T{
10
T} T{
18
T}
_
T{
Sc \-> Zn
T} T{
10
T} T{
10
T} T{
18
T}
_
T{
Ga \-> Kr
T} T{
18
T} T{
10
T} T{
18
T}
_
T{
Rb \-> Sr
T} T{
18
T} T{
18
T} T{
36
T}
_
T{
Y \-> Cd
T} T{
18
T} T{
18
T} T{
36
T}
_
T{
In \-> Xe
T} T{
36
T} T{
18
T} T{
36
T}
_
T{
Cs \-> Ba
T} T{
36
T} T{
36
T} T{
54
T}
_
T{
La \-> Hg
T} T{
36
T} T{
36
T} T{
54
T}
_
T{
Tl \-> Rn
T} T{
54
T} T{
36
T} T{
54
T}
_
T{
Fr \-> Ra
T} T{
54
T} T{
54
T} T{
86
T}
_
T{
Ac \-> Cn
T} T{
54
T} T{
54
T} T{
86
T}
_
T{
Nh \-> Og
T} T{
86
T} T{
54
T} T{
86
T}
_
.TE
.sp
For elements on the right of the periodic table, \fIqp_set_frozen_core\fP
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.
.SH USAGE
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_set_frozen_core [\-q|\-\-query] [(\-l|\-s|\-\-large|\-\-small) EZFIO_DIR
.ft P
.fi
.UNINDENT
.UNINDENT
.INDENT 0.0
.TP
.B \-q, \-\-query
Prints in the standard output the number of core electrons.
.UNINDENT
.INDENT 0.0
.TP
.B \-s, \-\-small
Use a small core.
.UNINDENT
.INDENT 0.0
.TP
.B \-l, \-\-large
Use a large core.
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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