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#1 2025-05-10 01:47:53
- liujie2022
- Member
- Registered: 2022-08-30
- Posts: 15
How to compute crystal-field parametes and decompositions of Ln^{2/3+}
Dear molcas developers:
I want to compute the crystal-field parametes and decompostions of RASSI wave functions for differenct oxidations of Ln^{n+} in the SINGLE_ANISO module, but I found that this module can only compute the case of Ln^{3+}, for example, Dy^{3+} of J=15/2. When I get the RASSI wave functions with J=8 for Dy^{2+}, the SINGLE_ANISO module still computes the crystal-field parametes and decompostions for J=15/2.
Following is my output of RASSI computation, with the perfect wave functions of J=8 for isolated Dy^{2+} ion.
Eigenvalues of complex Hamiltonian:
-----------------------------------
(Shifted by EMIN (a.u.) = -12145.7726435677)
SO State Relative EMIN(au) Rel lowest level(eV) D:o, cm**(-1) J-value Omega
1 -0.0251596205 0.0000000000 0.0000 8.0 3.4
2 -0.0251596205 0.0000000000 0.0000 8.0 3.9
3 -0.0251596205 0.0000000000 0.0000 8.0 4.4
4 -0.0251596205 0.0000000000 0.0000 8.0 4.0
5 -0.0251596205 0.0000000000 0.0000 8.0 5.1
6 -0.0251596205 0.0000000000 0.0000 8.0 4.2
7 -0.0251596205 0.0000000000 0.0000 8.0 4.8
8 -0.0251596205 0.0000000000 0.0000 8.0 4.1
9 -0.0251596205 0.0000000000 0.0000 8.0 4.1
10 -0.0251596205 0.0000000000 0.0000 8.0 6.0
11 -0.0251596205 0.0000000000 0.0000 8.0 4.8
12 -0.0251596205 0.0000000000 0.0000 8.0 6.0
13 -0.0251596205 0.0000000000 0.0000 8.0 4.2
14 -0.0251596205 0.0000000000 0.0000 8.0 6.9
15 -0.0251596205 0.0000000000 0.0000 8.0 5.5
16 -0.0251596205 0.0000000000 0.0000 8.0 4.5
17 -0.0251596205 0.0000000000 0.0000 8.0 6.0
18 -0.0083865402 0.4564187671 3681.2656 7.0 4.8
19 -0.0083865402 0.4564187671 3681.2656 7.0 3.7Then, I implemented SINGLE_ANISO module with the following parameters:
&SINGLE_ANISO
MLTP
1
17
UBAR
CRYS
Dy
TINT
0 300 301
XFIE
0.50
HINT
0 7.0 71
TMAG
5 2.0 3.0 5.0 8.0 10.0
MAVE
1 10
End Of InputHowever, the section of CFP output is as follows:
CALCULATION OF CRYSTAL-FIELD PARAMETERS OF THE GROUND ATOMIC MULTIPLET J = 15/2.The decomposition output section is as follows:
DECOMPOSITION OF THE RASSI WAVE FUNCTIONS CORRESPONDING TO THE LOWEST ATOMIC MULTIPLET J = 15/2
IN WAVE FUNCTIONS WITH DEFINITE PROJECTION OF THE TOTAL MOMENT ON THE QUANTIZATION AXIS
--------|----------------------------------------------------------|----------------------------------------------------------|
| JM > | ab initio state 1 | ab initio state 2 |
--------|------- Real -------|------ Imaginary -------|-Weight-|------- Real -------|------ Imaginary -------|-Weight-|
|-15/2> | +0.10000000000000E+01 +0.00000000000000E+00 *I | 100.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
|-13/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.10000000000000E+01 +0.00000000000000E+00 *I | 100.0 %|
|-11/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| -9/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| -7/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| -5/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| -3/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| -1/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| 1/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| 3/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| 5/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| 7/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| 9/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| 11/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| 13/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|
| 15/2> | +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %| +0.00000000000000E+00 +0.00000000000000E+00 *I | 0.0 %|They are still about the results of J=15/2, but I expect to obtain the results of J=8. If there are parameters to set the oxidation or J value of Dy ion in the SINGLE_ANISO module. If no, which src files in the single_aniso directory should I modify and recompile the molcas to realize this end? Thanks for your help.
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