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Merge branch 'master' of https://github.com/pfloos/srDFT_G2

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Emmanuel Giner 2019-03-25 23:24:18 +01:00
commit c02c256355
2 changed files with 9 additions and 0 deletions
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1
Ref/Molecules/g09/CH3.xyz
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@ -3,4 +3,5 @@ C
H,1,CH
H,1,CH,2,120.
H,1,CH,2,120.,3,180.,0
CH=1.08130823

8
Ref/Molecules/g09/create_ezfio.sh Executable file
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@ -0,0 +1,8 @@
#! /bin/bash
for OUT in $( ls *.out ); do
MOL=${OUT%.*}
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
done