GitHub - Coote-group/set_up: set_up scripts of Michelle Coote group at ANU

This is a suite of scripts developed by Michelle Coote group at ANU for computational chemistry.

A detailed tutorial about how to use these scripts will come soon.

Name		Name	Last commit message	Last commit date
Latest commit History 6 Commits
CMpm6		CMpm6
ConfMaker		ConfMaker
ConfMakerSolv		ConfMakerSolv
ConfSearch-carts		ConfSearch-carts
ConfSearch-carts-dGT		ConfSearch-carts-dGT
ConfSearch-carts-gadi		ConfSearch-carts-gadi
Crowded		Crowded
Non_Crowded_List		Non_Crowded_List
README.md		README.md
chkfail		chkfail
copy_files_back		copy_files_back
copy_files_back_gadi		copy_files_back_gadi
crin		crin
crin-g3mp2		crin-g3mp2
crin2		crin2
crin2auto		crin2auto
eftp		eftp
fit		fit
g3eng2		g3eng2
g3engmol2		g3engmol2
gdsub		gdsub
gdsub_updated		gdsub_updated
geomconvert		geomconvert
getE		getE
getE-scan		getE-scan
getgeom-scan		getgeom-scan
hlc		hlc
ircscan		ircscan
lowest		lowest
lowestGsol		lowestGsol
lslist		lslist
lx3539@raijin6		lx3539@raijin6
makegeom.exe		makegeom.exe
mcrin2gau		mcrin2gau
molden4.8.macosX		molden4.8.macosX
mrjsub		mrjsub
mtchem		mtchem
mx		mx
partition-auto		partition-auto
plotxy		plotxy
qdellist		qdellist
rename		rename
rerun		rerun
rjsub		rjsub
rotbond		rotbond
rotbond-preset		rotbond-preset
scan		scan
scfd		scfd