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spectra.html
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<HTML>
<HEAD>
<TITLE>Spectra Web Site</TITLE>
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<META name="keywords" content="Spectra, spectroscopy, crystal field, optical, design, software, electronic structure, Stark">
<META name="description" content="Software for paramagnetic ions energy levels calculation in crystals">
</HEAD>
<BODY bgcolor=#ddedee>
<center><H1>Spectra </H1> </center>
<HR>
<dd>Spectra is a program for paramagnetic ions energy levels calculations.
It allows to calculate electronic structure of all elements with unfilled d- (not included in beta-version) and
f-shells, including lanthanides and
actinides in crystalline hosts. It could be used in scientific research, educational institutions, industry (laser materials, chemical analysis etc).
<br><br><dd>User friendly Windows interface allows to customize the number of terms to be
included in calculation (up to all terms in a given electronic configuration), obtain the values of reduced matrix elements for
all d- and f-elements.
<br><br><dd>Crystal field parameters could either be adjusted to fit
experimental levels or calculated using exchange charge model (not included in this version).
Fully consistent J-J' mixing is included for crystal field of any symmetry.<br>
Optical and ESR spectra can be analyzed using unified approach with exact decomposition of wavefunctions for
each specific energy level.
<br><br>
<dd>
Free-ion Hamiltonian for f-electrons includes Coulomb
interaction; configurational interaction; spin-orbit
coupling; spin-spin and spin-other-orbit interaction,
correction to spin-orbit coupling due to configuration
interaction. Total number of free-ion parameters is 19: F2, F4, F6
for Coulomb interaction; dzeta for spin-orbit coupling;
alpha, beta and gamma for two-body integrals in
configuration interaction; T2, T3, T4, T6, T7, T8 for
three-body configuration interaction; M0, M2, M4 for
Marvin integrals of magnetic interactions; P2, P4, P6 for
spin-orbit corrections due to configuration interaction.
<br><br>
For the fitting of experimental levels the user should create an ASCII file with .exp extension in c:\spectra\exp folder,
containing in increasing order the values for experimental energy levels. If some of the levels are not available, a value
of 1 should be put instead. These levels will not be fitted. The fitting algorithm is a variation of
differential evolution method. It conducts a global search in parameters space. Hence, results of fitting
are not critically dependent on initial values for parameters. The tradeoff is a slower performance - each fitting
would require typically several hundreds of matrix diagonalization.
<h3>System requirements</h3>
<dd>This software is in a testing stage and it is <b>not optimized</b> neither for speed nor for memory usage.
It was tested on Pentium-150 MMX with 32 MB RAM under Windows NT/Windows 95. However, some of the features will work
on low end computers as well.
<H3>Installation</H3>
File sp.zip should be unzipped to the <b> root </b>C:\</b> folder. After installation there should be
main folder C:\Spectra and three subfolders C:\Spectra\Lev; C:\Spectra\Des;C:\Spectra\Exp
<br>
</BODY>
<HR>
<ADDRESS>SPECTRA is created by V.V. Zhorin.
<hr><b>Disclaimer</b><br>
The SPECTRA software described here is provided without
warranty of any kind. No liability is taken for any loss or damages, direct or indirect,
that may result through the use of SPECTRA. No warranty is made with respect to this
manual, or the program and functions therein. There are no warranties that the
program or their documentation are free of error, or that it is consistent with any
standard, or that it will meet the requirement for a particular application.</ADDRESS>
<br><br>
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