tools4Gaussian Files

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                        Tools4G16. History
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20240326. GParser. - Now saves without error the last optimized geometry if -S is activated, with the associated energy in the title. ZPE, H° and G° are now added
20240126. GParser. - Now saves the scan section of G16 is -S is activated

20230526. GParser. - Now saves the last found coordinates in a $prefix_OPT.xyz file
                   (Input orientation if nosymm, Standard orientation otherwise)

20230221. GParser. - Minor bug fix
                      - $OPTGS instead of $OPT
                      - GS opt energies were no longer written
                   - NPA charges are saved twice in the "$Prefix"_NPA.dat file (JSMol/vChem3D requirement)
                   - Series of tddft vertical excitation energies calculated in the same run are all saved
                     in the "$Prefix"_ExcStab.dat file if the new -atd line command option is given
                     (could be useful to sum transitions of various geometries on the same simulated VUV plot)

20230219. GParser. - New! Now reads tddft optimizations and frequency calculations
                   - Fixed. When saving TDDFT energies, wrote it twice on screen
                   - Fixed. Dipole moment search was wrong (| instead of || in a conditional test)

20230212. GParser. - Dipole moments also searched

20230210. GParser. - tddft excitations also saved in a "$Prefix"_ExcS.dat file
                   - NPA charges now saved as a single line in a "$Prefix"_NPA.dat file
                   (used in the MO page of vChem3D)
                   - NPA table also saved in a "$Prefix"_NPAtab.dat file
                   - "$Prefix"_Te_fe.dat renamed as "$Prefix"_ExcStab.dat 
                   - "$Prefix"_NMR.dat renamed as "$Prefix"_NMRtab.dat 
                   - all the created files are not saved anymore by default.
                     use the -S option to save them: GParser -f XXX.log -S

20230204. GParser. Now reads tddft calculations. And saves a "$Prefix"_Te_fe.dat file

20220210. Gparser. Bug fix with the new -sp functionality. Only 2/3 of the frequencies were printed
                   and saved
          GP2bw. Bug fix. some spurious characters (corresponding to the "clear" command)
                 were not removed from the GParser log file

20220202. Gparser. New "-sp" option: all frequencies are printed in the standard output
                   (provided that the "freq" keyword was used with Gaussian)
                   Frequencies are now saved under column format in a $prefix_freq.dat file
          New GP2bw tool! Converts the colored standard output of GParser in black and white
                   Commands: 
                   GParser [options] > summary.dat
                   GP2bw summary.dat creates a summary.dat.bw without color codes

20220111. GParser. - NBO part. LP* > LP* and BD* > BD* were not all properly removed. Fixed
                   - new "-t threshold" option added in order to print only second-order NBO
                     analysis > threshold

20220110. GParser. NBO part. Did not read long strings such as BD*(   1)Mo   1 -Mo   2 
                   now searching form atom $nbo in columns 10-35 and 45-75 (formerlly 17-21 & 53-58)

20220109. GParser. - Bug when reading NMR isototropic chemical shieldings. 1st atom was skipped.
                   - Added reading of a scan calculation
                   - Start/End dates and time now printed

20220108. GParser & cpG. "-h" help option added 

20220105. GParser. Now reads an IRC calculation
                   update: bug fix. when IRC only (all energies were printed in the OPT section)

20220103. GParser. Now also reads NPA charges and NBO 2nd order PT analysis for an atom specified
                   with -nbo option

20211230. GParser. Calculation of chemical shifts (use -srX options)

20211228. GParser. 1st version. Prints opt. iterations and energies, ZPE, thermodynamic values,
          chemical shieldings, low frequencies

20211231. New version of cpG