Most recent major modifications or corrections to
programs in PROSPE
This table only lists reasonably significant
modifications - smaller incremental changes are made all the time.
using the current version of a program
check the version date at the top of the program listing or as
displayed on running the program.
||New program for FFT processing of supersonic expansion free induction decay data (chirped pulse and Balle Flygare type)
|Looks like PROSPE had a quiet 15th anniversary, at least when counted from its official creation date. There has been further steady development over the last few years
as highlighted for some of these more popular programs:
- AABS - for a quick check on new features you can inspect the key-maps sview_l_keys and ascp_l_keys but complete documentation is only available in the AABS_HELP.CHM file. Some specific modifications are:
- SVIEW_L - more spectral modification and display options and the 0
key operation for inserting predicted lines into the fitting data
file. More detailed listing in the 'modification history' section
of this file
- many improvements to the automatic difference frequency plots in the
Loomis-Wood screen, further details in the 'modification history'
section of this file.
- direct input from CFOUR/Firefly/Gaussian computing packages, hydrogen
bond detection options, generation of connectivity input for use in
- improved input error diagnostics, better documentation, new
capabilities for high symmetry, easy exclusions of constants from fit
- CORSCL - improved automatic generation of predictions for popular single and double isotopic substitutions
- PIFORM - comprehensive statistics for subsets of the overall data set. Various other post-processing programs in the PICKETT section have also been updated, as well as the crib_sheet and the annotated official documentation.
||New program for applying the venerable pseudo-diatomic approximation to
weakly bound dimers. Easy to use and carries out traceable
calculations with the various versions of the formulae.
||Vadim Ilyushin's program for fitting internal rotation with 3 and 6 fold barriers made available
|All three programs significantly updated. EVAL now evaluates the much requested uncertainties in dihedral angles and CORSCL features automated prediction for single isotopic substitutions.
||Reworked keyboard input in order to
cure the sporadic problem of lost keystrokes. B/W colour scheme now also
possible. All users are highly recommended to upgrade.
||Rewritten gle script output with selection from several preset drawing styles
||Many incremental changes and several new features including:
- modified line blanking and baseline subtraction in SVIEW_L
- settable frequency axis flags (V key) and Loomis-Wood comb mode (O key) in ASCP_L
||New subpage created for
primary data associated with past investigations, which is also to
serve as a collection of worked examples
|Many changes to the
generated gle scripts for easier
incorporation of the resulting diagrams in presentations.
|The recommended scientific
paper citation for the PROSPE site (in response to specific questions
on this matter from some users)
||Many changes to both ASCP_L
and SVIEW_L, and to their
documentation. You need to download both EXE files and the
AABS.CHM file (dated 29thJuly or later) in order to upgrade.
|New section on 'traps for unwary SPFIT users'
added as a reaction to regular reappearance of some problems.
||Improved pure cm-1
operation when using SPFIT/SPCAT.
||Upgraded to Intel Visual
||New version of the program
for C1 symmetry
uploaded by the author, as well as several utility programs to aid in
the use of BELGI.
||New version uploaded by
its author, the derived program ERHAMZ was modified accordingly, as
well as programs and instructions for use of ERHAM within the AABS
||Software package for RECovery of legacy paper SPEctra
||Elimination of another
small bug affecting the use of the Laurie parameter (that was in effect
since April2005). Use the H2O benchmark to
check that the calculation is correct.
||Elimination of a bug affecting the rm(2)
calculation - minor modification but relevant for the d
||Many further modifications and a
comprehensive help system.
||Major upgrades of both ASCP_L
and SVIEW_L including
dynamic memory allocation and new Loomis-Wood modes.
||Upgrade to also carry out a weighted fit.
||Upgrade of program to deal with up to 100
atoms and of its PED calculation
||Another new program added to the Internal Rotation section
||New program added to the Internal Rotation section
||Major upgrade of the program to perform
checks and sorting of .LIN files for
Dataset checks performed by ASFIT
have also been upgraded to the same level.
||Software package for Assignment
Analysis of Broadband Spectra
including the use of Loomis-Wood displays and SPFIT/SPCAT or
ASFIT/ASROT for fitting/prediction
The two AABS
graphical viewers of spectra (SVIEW_L)
are now recommended also for standalone operation. The development of ASCP
has been stopped, but their subpages should still be consulted for
useful additional documentation.
||Automatic line counting, PAR+LIN output,
and datafile checks for line duplication and incorrect blend
||Increase in the number of lines that can
be predicted and sorted
||Now fits also the rm(1),
rm(2) , rm(1L),
geometries of Watson et al., J. Mol. Spectrosc. 196,
||Stick diagram can now optionally be
augmented by a simulated spectral contour for zeroth, first or second
derivative of Gaussian or Lorentzian lineshape function.
||Modification to the full imaginary
formulation to fit the combination of mc
and other dipole moment components.
||Fitting of planar moments
||Fitting of blended lines.
||New Molecular modeling section.
||PMIFST ASCP SVIEW
graphics for best Windows compliance so far, all three programs now
have integral icons and their own configuration files.
||Addition of hii
and DFBETAS statistical tests.
||Fitting of the chi_d
subtraction and allowance for user configurability.
||New program for generating
lines of OCS for spectrometer calibration.
||Major overhaul, including
direct input of .CAT files from SPCAT.