f-Spectra: Spectroscopic Analysis Package for f-shell Ions
Licenses and Sponsorship
Availability of function for different type of user licenses |
Type of User License |
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# |
Function/item descriptions |
Basic |
Power |
Master |
Advanced functions: |
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1 |
model Hamiltonian consisting of all well-known free-ion interactions and crystal field interaction for any f-shell ions, especially the explicit and correct inclusion of the spin-spin interaction |
Yes |
Yes |
Yes |
2 |
automatic labelling of irreducible representations for crystal field levels |
Yes |
Yes |
Yes |
3 |
free of the mistakes in those data files for the reduced matrix elements of f-shell configurations as identified in the literature |
Yes |
Yes |
Yes |
4 |
calculations of all energy levels and statevectors for free-ion spectra and crystal field spectra in arbitrary symmetry sites |
Yes |
Yes |
Yes |
5 |
fittings of energy levels to FIPs and/or one-electron and certain two-electron CFPs for free-ion spectra and crystal field spectra in arbitrary symmetry sites |
Limited1 |
Yes |
Yes |
6 |
predictions of CFPs using the Superposition Model |
Yes |
Yes |
Yes |
7 |
fittings of energy levels to FIPs and Superposition Model parameters for crystal field spectra in arbitrary symmetry sites |
Limited1 |
Yes |
Yes |
8 |
facilitating the first-principles calculations of CFPs using the [Open] Molcas or Wien2k computer packages |
No |
No |
Yes2 |
9 |
calculations and fittings of magnetic Zeeman and zero-field splittings (i.e. g-factors) for ground and any excited states |
Limited1 |
Yes |
Yes |
10 |
calculations of anisotropic magnetic susceptibility for different temperature |
No |
Yes |
Yes |
11 |
calculations of magnetic dipole, electric dipole and electric quadrupole transition properties (e.g. oscillator strengths and transition rates) between all J-multiplet levels using the complete set of eigenvectors for free-ion |
No |
Yes2 |
Yes2 |
12 |
fitting of Judd-Ofelt intensity parameters to the observed intensities for the spin-forbidden intra f-shell transitions |
No |
Yes |
Yes |
13 |
error estimation for the fitted values of FIPs and CFPs |
Limited1 |
Yes |
Yes |
14 |
user-friendly graphical interface incorporated for easy and rapid manipulation of input data, settings of fitting parameters and organization of calculated results in the Microsoft Windows environment. This package can be run in the Linux environment using the Wine program |
Yes |
Yes |
Yes |
Minor functions and capabilities: |
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1 |
convert FIPs and CFPs between different conventions |
Yes |
Yes |
Yes |
2 |
convert values of various parameters between different units used |
Yes |
Yes |
Yes |
3 |
convert CFPs between different coordinates frame or rotation of axes |
Yes |
Yes |
Yes |
4 |
convert magnetic parameters between different conventions |
Yes |
Yes |
Yes |
5 |
calculate various angular momentum coupling coefficients like 3j, 6j and 9j symbols |
Yes |
Yes |
Yes |
6 |
calculate the rotation matrix for any angular momentum quantum number and any angles |
Yes |
Yes |
Yes |
7 |
calculate reduced matrix elements of any tensor operators relevant to the spectroscopic analysis of any f-shell configuration |
No |
Yes |
Yes |
8 |
calculate crystal field rotational invariants and strength |
Yes |
Yes |
Yes |
9 |
calculate orthonormalised electrostatic parameters and electrostatic repulsion strength |
Yes |
Yes |
Yes |
10 |
calculate pure crystal field splittings for a single f-shell electron |
Yes |
Yes |
Yes |
11 |
find the approximate cubic CFPs for CFPs of low-symmetry site |
Yes |
Yes |
Yes |
12 |
find the ligand positions in polar coordinates for Superposition Model analysis |
Yes |
Yes |
Yes |
13 |
record the results of the above-mentioned calculations and key information on the processes of fitting in a logbook |
Yes |
Yes |
Yes |
Sponsorship3 (in USD) |
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1 |
Research collaborators with signed agreement |
Free |
Free |
Free |
2 |
Academic users |
999 |
2,499 |
4,999 |
3 |
Academic users in developing countries/regions |
499 |
1,249 |
2,499 |
4 |
Student users |
499 |
1,249 |
2,499 |
5 |
Student users in developing countries/regions |
249 |
625 |
1,249 |
6 |
General users for non-military applications |
1,999 |
4,999 |
9,999 |
7 |
General users for non-military applications in developing countries/regions |
999 |
2,499 |
4,999 |
Remarks: 1The function is only available to each ion of less than four or more than 10 f-shell electrons. 2Some of the capabilities or features are still under the experimental stage that they may not be fully functional nor free of errors. 3Sponsorship is set to enable continuous upgrade, technical support and sustainable maintenance of the package with the following conditions:
- The specific sponsorship is applicable to an individual user in a single machine.
- If the machine is out of order or needs to be replaced, a replacement fee of 10% of the specific rate is required and there is a maximum of three replacement for each license.
- Sponsorhip for site or group license could be negotiated by email communication.
- Apart from the Help and website information, there will be no other technical support available to the Basic License users and there may not be free upgrade of the package.
- For Power License users, technical support (in addition to those of the Basic License users) is available, in the first year, for answering the users’ questions by email within a week and free upgrade of the package whenever released.
- For Master License users, technical support (in addition to those of the Power License users) is available, in the first year, for making very minor modifications of the program to suit for the user specific needs which are reasonable and feasible for completion within a few days. Non-trivial modifications of the package will require further sponsorship to be negotiated.
- The rights to use this package will be valid for a maximum period of five years for all kinds of users and licenses except those of research collaborators whom will be given a flexible period of usage.