diff --git a/Ref/Molecules/g09/CH3.xyz b/Ref/Molecules/g09/CH3.xyz index 094bd8b..0ba6f79 100644 --- a/Ref/Molecules/g09/CH3.xyz +++ b/Ref/Molecules/g09/CH3.xyz @@ -3,4 +3,5 @@ C H,1,CH H,1,CH,2,120. H,1,CH,2,120.,3,180.,0 + CH=1.08130823 diff --git a/Ref/Molecules/g09/create_ezfio.sh b/Ref/Molecules/g09/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/Ref/Molecules/g09/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + +