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general [2019/02/10 10:50] – [Installation Instructions] remove autoexec.bat admin | general [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 " | Note: These " | ||
Line 87: | Line 87: | ||
===== Format of the '' | ===== Format of the '' | ||
+ | **line 1:** title | ||
+ | |||
+ | **line 2 [freeform]: | ||
+ | |||
+ | > 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)/ | ||
+ | > 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 ' | ||
+ | |||
+ | > 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 // | ||
+ | |||
+ | > 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: | ||
+ | |||
+ | > sign IAX **:** If negative, use I< | ||
+ | |||
+ | > 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)/ | ||
+ | > WTMN = (2I+1)(2I–1)(I)/ | ||
+ | > EWT0 = (2I+1)(I+1)(2I)/ | ||
+ | > [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)/ | ||
+ | > EWT0 = (2I+1)(I+1)(4I)/ | ||
+ | |||
+ | **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, | ||
+ | |||
+ | < | ||
+ | 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 | ||
+ | </ | ||
+ | |||
+ | <alert type=" | ||
+ | **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, | ||
+ | </ | ||
==== Parameter lines: IDPAR, PAR, ERRPAR / LABEL ==== | ==== Parameter lines: IDPAR, PAR, ERRPAR / LABEL ==== | ||