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polyluxus
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tools-for-g09.bash
Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.
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g09.getenergy issues silly error when no com found
#23
polyluxus
closed
5 years ago
0
Gaussview
#22
polyluxus
closed
6 years ago
0
Bugfixes and gen detection
#21
polyluxus
closed
6 years ago
0
freqwrite must recognise `gen` keyword
#20
polyluxus
closed
6 years ago
1
implement shortcut for testrt
#19
polyluxus
closed
5 years ago
1
g09.chk2xyz -f issues a silly error when no checkpoint files are found
#18
polyluxus
closed
6 years ago
0
g09.propnbo6 doesn't use ending for archive file
#17
polyluxus
closed
6 years ago
0
g09.freqinput double dot without T or p
#16
polyluxus
closed
6 years ago
0
Bugfix collate keywords (reported)
#15
polyluxus
closed
6 years ago
0
Implement shortcut for utility freqchk in wrapper
#14
polyluxus
closed
5 years ago
1
Make scripts look for formatted checkpointfile if no checkpointfile is found
#13
polyluxus
closed
5 years ago
1
Write input file for frequency calculation
#12
polyluxus
closed
6 years ago
0
collating the route section wrecks temperature and pressure
#11
polyluxus
closed
6 years ago
0
Wrapper memory & processes
#10
polyluxus
closed
6 years ago
0
Chk2xyz allfiles
#9
polyluxus
closed
6 years ago
0
Propertyrun nbo6, wfn/x
#8
polyluxus
closed
6 years ago
0
Wavefunction file creation (wfx, wfn)
#7
polyluxus
closed
6 years ago
1
memory issue with interactive calculations using g09.wrapper
#6
polyluxus
closed
6 years ago
1
g09.genwfx
#5
polyluxus
closed
6 years ago
0
Conversion error in Open Babel fails g09.chk2xyz
#4
polyluxus
closed
5 years ago
1
Rename and extend
#3
polyluxus
closed
6 years ago
0
full script to analyse frequency calculations
#2
polyluxus
closed
8 years ago
0
Warning if no energy statement is present instead of empty row
#1
polyluxus
closed
8 years ago
0