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general [2019/02/10 10:49] – [Installation Instructions] admingeneral [2019/10/04 14:59] – [Format of the ''par'' and ''var'' Files] add text from old server admin
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 isotopomers etc.\\ isotopomers etc.\\
 Add 20 if two spins are coupled to Itot.\\ Add 20 if two spins are coupled to Itot.\\
-Add 40 if aggregate spin number n is used because the number of quantum numbers needed otherwise exceeds 6.+Add 40 if [[aggregate|aggregate spin number n]] is used because the number of quantum numbers needed otherwise exceeds 6.
  
   Note: These "corrections" to Q can be used simultaneously. For example, it can be 43 for NH2   Note: These "corrections" to Q can be used simultaneously. For example, it can be 43 for NH2
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 ===== Format of the ''par'' and ''var'' Files ===== ===== Format of the ''par'' and ''var'' Files =====
  
 +**line 1:** title
 +
 +**line 2 [freeform]:** NPAR, NLINE, NITR, NXPAR,  THRESH, ERRTST, FRAC, CAL
 +
 +> NPAR = maximum number of parameters
 +> NLINE = maximum number of lines
 +> NITR = maximum number of iterations
 +> NXPAR = number of parameters to exclude from end of list when fitting special lines (with negative //**F**// quantum number)
 +> THRESH = initial Marquardt-Levenburg parameter
 +> ERRTST = maximum [(obs-calc)/error]
 +> FRAC = fractional importance of variance
 +> CAL = scaling for infrared line frequencies (only NPAR used by SPCAT)
 +
 +**NOTES:** After a fit, NPAR will be set to the actual number of parameters or to the number of parameters requested – whichever is **SMALLER** ! Therefore, it is mandatory to increase NPAR if new parameters are specified.\\
 +The same applies to NLINE !\\
 +ERRTST has to be sufficiently large to use new lines in the fit. It may be reduced if lines outside **ERRTST s** should be excluded from the fit.
 +
 +**Option information beginning on line 3:** CHR, SPIND, NVIB, KNMIN, KNMAX, IXX, IAX, WTPL, WTMN, VSYM, EWT, DIAG
 +
 +> CHR: character to modify parameter names file (must be in first column) sping.nam , default is **g**. **a** is used for Watson A set, **s** is used for Watson S set. Other character replaces the **g** in the name 'sping'. Only used to label the .fit output file. (Ignored on all but first option line.) SPFIT looks for the //nam// files in the current directory and then in the path given by the SPECNAME environment variable. (i.e. put something like SET SPECNAME=C:\SPECTRA\ in AUTOEXEC.BAT for Windows or setenv SPECNAME /spectra/ for unix). The trailing path delimiter is required.
 +
 +> sign SPIND : If negative, use symmetric rotor quanta. If positive, use asymmetric rotor quanta (Sign ignored on all but first option line.)
 +
 +> mag SPIND = degeneracy of spins, first spin degeneracy in units digit, second in tens digit, etc. (If last digit is zero, spin degeneracies occupy two decimal digits and the zero is ignored.)
 +
 +> sign NVIB **:** positive means //I<sup>r</sup>// representation (z = a, x = b, y = c), usually used for prolate rotors; negative means //III<sup>l</sup>// representation (z = c, x = b, y = a), usually used for oblate rotors. (Sign ignored on all but first option line.)
 +
 +> mag NVIB = number of states (e. g. vibronic; also possible: isotopomers etc.; **counted from zero !**) on the first option line, identity of the vibronic state on all but the first option line. (max. value = 99)
 +
 +> KNMIN,KNMAX = minimum and maximum K values. If both = 0, then linear molecule is selected.
 +
 +> IXX **:** binary flag for inclusion of interactions: 1 means no delta N, 2 means no delta J, 4 means no delta F<sub>1</sub> ,etc. [default = 0 includes all interactions] (Ignored on all but first option line.)
 +
 +> sign IAX **:** If negative, use I<sub>tot</sub> basis in which the last two spins are summed to give > > Itot, which is then combined with the other spins to give F (Sign ignored on all but first option line.)
 +
 +> WTPL,WTMN = statistical weights for even and odd state
 +
 +> mag IAX = axis for statistical weight ( 1=a, 2=b, 3=c, add 3 if K-odd are excluded, add 6 if K-even are excluded)
 +
 +> VSYM: If positive, vibronic symmetry coded as decimal digits (odd digit means reverse WTPL with WTMN) example: 10 = ( v=0 even, v=1 odd) (Only works for the first nine states) (Value ignored on all but first option line.) If negative, signal that the next line is also an option line.
 +
 +> EWT = EWT0 + EWT1*100 = weight for states with 3-fold E symmetry. Ignore if EWT is negative (default) (WTPL and WTMN apply to A1 and A2 symmetry)\\
 + 
 +For D3 symmetry (e.g. ND3), for bosons:
 +
 +> WTPL = (2I+1)(2I+3)(I+1)/3\\
 +> WTMN = (2I+1)(2I–1)(I)/3\\
 +> EWT0 = (2I+1)(I+1)(2I)/3\\
 +> [For fermions WTPL and WTMN are reversed] for I=1/2, when WTMN=0, multiply EWT0 by 2 because only half the E states are calculated
 +
 +For C3 symmetry (e.g. CH3F ):
 +
 +> WTPL = WTMN = (2I+1)(4I*I+4I+3)/3\\
 +> EWT0 = (2I+1)(I+1)(4I)/3
 +
 +**NOTE:** These weights can be divided by a common multiple if the rotational partition function is divided by the same factor. The A1 and A2 states are for MOD(ABS(K)–EWT1,3) = 0 with EWT1 = 0 for l = 0, EWT1 = 1 for l = 1, and EWT2 = 2 for l = –1. STATES with EWT1 not zero MUST be specified in adjacent pairs. E symmetry states will be designated with positive K for symmetric top quanta. For asymmetric top quanta with l = 1, K<sub>a</sub> + K<sub>c</sub> = N+1. For asymmetric top quanta with l = –1, K<sub>a</sub> + K<sub>c</sub> = N. This designation for quanta in l=1 and l = –1 states will also be applied to A symmetry states if there are only delta l = 0 operators. If both WTPL and WTMN are not zero, there will be two E states with the same nominal quantum number. (CALMRG will merge the degenerate transitions into a single line. (It appears as if this does not always happen).)\\
 + 
 +<code>
 +DIAG =
 +  –1 for no diagonalization\\
 +  0 for energy ordering within Wang sub-blocks\\
 +  1 for full projection assignment\\
 +  2 for energy ordering within Wang sub-blocks which follows order of diagonal elements of Hamiltonian\\
 +  3 for energy ordering within vibration and spin sub-block set
 +</code>
 +
 +<alert type="warning">
 +**NOTE:** For many cases only a single option line is needed. If different vibronic states have different spin multiplicity or different KMIN, KMAX additional lines are needed. Note that additional lines are signaled by the sign of VSYM. The first option line sets up the defaults for all the vibrational states, and subsequent option lines specify deviations from the default. It is possible to mix Boson and Fermion states in the same calculation, e.g. fitting different isotopomers together, but the quantum number format (QNFMT) in SPCAT output will be correct only for the v = 0 state.
 +</alert>
 ==== Parameter lines: IDPAR, PAR, ERRPAR / LABEL ==== ==== Parameter lines: IDPAR, PAR, ERRPAR / LABEL ====
  
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   * calpgm.h, cnjj.h, and blas.h are required header files.   * calpgm.h, cnjj.h, and blas.h are required header files.
   * slibgcc.c contains system dependent fuctions.   * slibgcc.c contains system dependent fuctions.
-  * spinv.c contains functions for spins and multiple vibrations.  The executables using this library and calfit or calcat are called SPFIT and SPCAT respectively. +  * spinv.c contains functions for spins and multiple vibrations. The executables using this library and calfit or calcat are called SPFIT and SPCAT respectively. 
-  * dpi.c  is contains functions for doublet pi with a nuclear spin  The executables using this library and calfit or calcat are called DPFIT and DPCAT respectively. +  * dpi.c  is contains functions for doublet pi with a nuclear spin. The executables using this library and calfit or calcat are called DPFIT and DPCAT respectively. 
-  * *.nam are parameter name files for function getlbl in subfit.  They are only used to label the output from calfit. The first default directory is the current directory.  The second default directory is given in an environment variable named SPECNAME. Under windows, put a line like  'set SPECNAME=c:\spectra\' in autoexec.bat.  Under Unix put a line like 'setenv SPECNAME /home/myname/' in one of your initialization files (e.g. .cshrc).+  * *.nam are parameter name files for function getlbl in subfit. They are only used to label the output from calfit. The first default directory is the current directory. The second default directory is given in an environment variable named SPECNAME. Under Unix put a line like 'setenv SPECNAME /home/myname/' in one of your initialization files (e.g. .cshrc).
   * blas.c contains needed LINPACK double precision Basic Linear Algebra Subroutines (these may be available on some  systems in a machine coded and/or vector processor form).   * blas.c contains needed LINPACK double precision Basic Linear Algebra Subroutines (these may be available on some  systems in a machine coded and/or vector processor form).
   * Makefile is the make file for the gcc compilation.   * Makefile is the make file for the gcc compilation.
   * spinv.html is the specific documentation for the SPFIT and SPCAT and dpi.html is the specific documentation for the DPFIT and DPCAT.   * spinv.html is the specific documentation for the SPFIT and SPCAT and dpi.html is the specific documentation for the DPFIT and DPCAT.
  • general.txt
  • Last modified: 2023/11/07 12:40
  • by mueller