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| general [2019/10/04 17:14] – [Some Examples] add infos admin | general [2019/10/04 17:23] – change some headers admin | ||
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| The freeform input begins in column 37 and extends to the end of the line. | The freeform input begins in column 37 and extends to the end of the line. | ||
| See the notes at the end of the next section for more on the freeform input. | See the notes at the end of the next section for more on the freeform input. | ||
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| ===== Format of the '' | ===== Format of the '' | ||
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| **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, | **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, | ||
| </ | </ | ||
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| + | ===== Coding of the Parameters ===== | ||
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| ==== Parameter lines: IDPAR, PAR, ERRPAR / LABEL ==== | ==== Parameter lines: IDPAR, PAR, ERRPAR / LABEL ==== | ||
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| If IDPAR is less than zero the magnitude is taken. In SPFIT, the parameter value will be constrained to be a constant ratio of the preceding parameter value. In this way linear combinations of parameters can be fit as a unit. | If IDPAR is less than zero the magnitude is taken. In SPFIT, the parameter value will be constrained to be a constant ratio of the preceding parameter value. In this way linear combinations of parameters can be fit as a unit. | ||
| - | ===== Coding of the Parameters ===== | + | ==== Format of the '' |
| - | + | ||
| - | ===== Format of the '' | + | |
| **line 1:** title | **line 1:** title | ||
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| **NOTE:** Dipoles with SYM > 0 are assumed to be in units of Debye. Dipoles with SYM = 0 are assumed to be in units of a Bohr magneton. Dipoles which are even order in direction cosine or N are assumed to be imaginary, except between states with EWT1 = 1. Dipoles between states with EWT1 = (0,2), (2,0), and (2,2) are ignored, but the matrix elements are calculated using corresponding dipoles from states with EWT1 = 1 (see below). For ITYP = 7 or ITYP = 8, I1 is used for the Fourier order and not the spin type. The constant r is specified in the parameter set. The sign of the r parameter is used to designate a special symmetry for the Fourier series. If this sign is different for V1 and V2, then 0.5 is subtracted from the Fourier order. For example, if IDIP = 72012, the basic // | **NOTE:** Dipoles with SYM > 0 are assumed to be in units of Debye. Dipoles with SYM = 0 are assumed to be in units of a Bohr magneton. Dipoles which are even order in direction cosine or N are assumed to be imaginary, except between states with EWT1 = 1. Dipoles between states with EWT1 = (0,2), (2,0), and (2,2) are ignored, but the matrix elements are calculated using corresponding dipoles from states with EWT1 = 1 (see below). For ITYP = 7 or ITYP = 8, I1 is used for the Fourier order and not the spin type. The constant r is specified in the parameter set. The sign of the r parameter is used to designate a special symmetry for the Fourier series. If this sign is different for V1 and V2, then 0.5 is subtracted from the Fourier order. For example, if IDIP = 72012, the basic // | ||
| </ | </ | ||
| - | ===== Format of the '' | + | ==== Format of the '' |
| **[F13.4, 2F8.4, I2, F10.4, I3, I7, I4, 12I2]:** FREQ, ERR, LGINT, DR, ELO, GUP, TAG, QNFMT, QN | **[F13.4, 2F8.4, I2, F10.4, I3, I7, I4, 12I2]:** FREQ, ERR, LGINT, DR, ELO, GUP, TAG, QNFMT, QN | ||
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| > QN(12) = Quantum numbers coded according to QNFMT. Upper state quanta start in character 1. Lower state quanta start in character 14. Unused quanta are blank, quanta whose magnitude is larger than 99 or smaller than –9 are shown with alphabetic characters or %%**%%. Quanta between –10 and –19 are shown as a0 through a9. Similarly, –20 is b0, etc., up to –259, which is shown as z9. Quanta between 100 and 109 are shown as A0 through A9. Similarly, 110 is B0, etc., up to 359, which is shown as Z9. | > QN(12) = Quantum numbers coded according to QNFMT. Upper state quanta start in character 1. Lower state quanta start in character 14. Unused quanta are blank, quanta whose magnitude is larger than 99 or smaller than –9 are shown with alphabetic characters or %%**%%. Quanta between –10 and –19 are shown as a0 through a9. Similarly, –20 is b0, etc., up to –259, which is shown as z9. Quanta between 100 and 109 are shown as A0 through A9. Similarly, 110 is B0, etc., up to 359, which is shown as Z9. | ||
| - | ===== Format of the '' | + | ==== Format of the '' |
| **[F15.4, E15.6, I5, 1X, 24A, I5]:** FREQ, DIPOLE, QNFMT, QN, ITEM | **[F15.4, E15.6, I5, 1X, 24A, I5]:** FREQ, DIPOLE, QNFMT, QN, ITEM | ||
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| > ITEM = identifies number of dipole | > ITEM = identifies number of dipole | ||
| - | ===== Format of the '' | + | ==== Format of the '' |
| **energy output [2I5, 3F18.6, 6I3]:** IBLK, INDX, EGY, PMIX, ERR, QN | **energy output [2I5, 3F18.6, 6I3]:** IBLK, INDX, EGY, PMIX, ERR, QN | ||