README				this file

adf-extract-ord*                extracts ORD values from ADF
                                AOResponse optical rotation calculation

adf-grab-ortensor.awk           prints ADF AOResponse optical rotation
                                tensor in Mathematica format

adf-replace-xc.sh		shell script to replace the XC key
				in ADF inputs. Useful when creating
				series of benchmark job inputs

adf-t21-nbo                     modify regular ADF input to generate
                                NBOs and NLMOs after single point run

adf2xyz                         extract XYZ from ADF geometry opt.
                                (older adf versions)

adf2xyz2			extract XYZ from ADF geometry opt. 
				(adf developers version 2009)

adfq				create PBS script from adf filename.inp
                                using /software/adf/adfdev-trunk

adfdevq                         create PBS script from adf filename.inp
                                using $HOME/adfdev

castep-grab-*                   various scripts to get coordinates
                                and NMR shielding info from a castep 
                                output. Print NMR tensor in Mathematica
                                format. 

clean-eps                       remove preview from DOS type EPS

cookie.pl			message-of-the-day collection. 
				add your own quotes!

copy-by-extension		create copies of files with different 
				extension. Useful for creating file names
				for series of benchmark jobs

copy-by-prefix			create copies of files with different
                                prefix. Useful for creating file names
                                for series of benchmark jobs

create-adf-nbonmr.sh		takes ADF input file and creates a series
				of jobs for spin-orbit NMR analysis with NBO

create-adf-nboefg.sh            takes ADF input file and creates a series
                                of jobs for scalar EFG analysis with NBO

extract-rpm                     unpack a Linux RPM file

f77f90                          translates *some* f77 to f90. WARNING:
                                original file will be replaced

g03-finalgeo-inputorientation.pl extract geometry from Gaussian log file

g03-finalgeo-standardorientation.pl extract geometry from Gaussian log file

qsub-all			submits all .pbs files in a directory

random_string			create random string of characters
				(sometimes useful for job file creation
				or creation of randomly names scratch dirs)

process-cpl-data2.awk		processes adf J-coupling results from CPL
				use on the output file

remove-even-lines		copies only odd line numbers from a text file
				to stdout

remove-odd-lines		copies only even line numbers from a text file
                                to stdout 

rotate-file			renames foo.bar to foo.bar.1
                                if foo.bar.1 exists it will be renamed
				to foo.bar.2, etc up to .9.
				useful to keep old ouputs for a job, etc

rotate-outputs			renames all files out.* and *.out
				in a directory using rotate-file. Useful
				if rerunning lots of jobs and keeping old
				outputs

shift-molecule			add a vector (1,2,5) to an XYZ file.
				useful for debugging code.

sppp-grab-results               prostprocessing for Grimme's PPP program

tm2xyz				convert turbomole coord to XYZ

trim-png                        auto-crop all png files in a directory

view-pbs-adflogfile 		to view adf logfile of running job

view-pbs-output			to view STDOUT of a running job

xyz2g03.awk                     turn XYZ file into Gaussian .com input

xyz2tm				convert XYZ to turbomole coord

xyzau2ang                       convert block of XYZ coords from au to Angstrom

shift-rotate-molecule           shifts and rotates a molecule,
                                useful for debugging code

adf-create-nbo.sh               take an input and make ADF NBO job

nwchem-extract-cd               extract rotatory strength from nwchem
                                job ready for plotspecTM