diff --git a/Ref/Molecules/g09/BeH.inp b/Ref/Molecules/g09/BeH.inp index 7403674..91cd15e 100644 --- a/Ref/Molecules/g09/BeH.inp +++ b/Ref/Molecules/g09/BeH.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/C2H2.inp b/Ref/Molecules/g09/C2H2.inp index a151230..83f4c55 100644 --- a/Ref/Molecules/g09/C2H2.inp +++ b/Ref/Molecules/g09/C2H2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/C2H4.inp b/Ref/Molecules/g09/C2H4.inp index fb68fe7..9c6b871 100644 --- a/Ref/Molecules/g09/C2H4.inp +++ b/Ref/Molecules/g09/C2H4.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/C2H6.inp b/Ref/Molecules/g09/C2H6.inp index eac4fd4..703f004 100644 --- a/Ref/Molecules/g09/C2H6.inp +++ b/Ref/Molecules/g09/C2H6.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/CH.inp b/Ref/Molecules/g09/CH.inp index 3dc4e13..691b0a7 100644 --- a/Ref/Molecules/g09/CH.inp +++ b/Ref/Molecules/g09/CH.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/CH2_1A1.inp b/Ref/Molecules/g09/CH2_1A1.inp index 16a0ca5..be62ed2 100644 --- a/Ref/Molecules/g09/CH2_1A1.inp +++ b/Ref/Molecules/g09/CH2_1A1.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/CH2_3B1.inp b/Ref/Molecules/g09/CH2_3B1.inp index 05e9c28..7a84ad8 100644 --- a/Ref/Molecules/g09/CH2_3B1.inp +++ b/Ref/Molecules/g09/CH2_3B1.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/CH3.inp b/Ref/Molecules/g09/CH3.inp index a2feed4..d57f246 100644 --- a/Ref/Molecules/g09/CH3.inp +++ b/Ref/Molecules/g09/CH3.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/CH3Cl.inp b/Ref/Molecules/g09/CH3Cl.inp index 21130bf..c5d3e95 100644 --- a/Ref/Molecules/g09/CH3Cl.inp +++ b/Ref/Molecules/g09/CH3Cl.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/CH3SH.inp b/Ref/Molecules/g09/CH3SH.inp index be71f48..68694df 100644 --- a/Ref/Molecules/g09/CH3SH.inp +++ b/Ref/Molecules/g09/CH3SH.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/CH4.inp b/Ref/Molecules/g09/CH4.inp index e5592e9..ca7bff3 100644 --- a/Ref/Molecules/g09/CH4.inp +++ b/Ref/Molecules/g09/CH4.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/CH4O.inp b/Ref/Molecules/g09/CH4O.inp index 787435e..49b2c0b 100644 --- a/Ref/Molecules/g09/CH4O.inp +++ b/Ref/Molecules/g09/CH4O.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/CN.inp b/Ref/Molecules/g09/CN.inp index 6110e22..1f8ab2a 100644 --- a/Ref/Molecules/g09/CN.inp +++ b/Ref/Molecules/g09/CN.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/CO.inp b/Ref/Molecules/g09/CO.inp index eaf0f46..b09349c 100644 --- a/Ref/Molecules/g09/CO.inp +++ b/Ref/Molecules/g09/CO.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/CO2.inp b/Ref/Molecules/g09/CO2.inp index 1c857a2..cb0fb7d 100644 --- a/Ref/Molecules/g09/CO2.inp +++ b/Ref/Molecules/g09/CO2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/CS.inp b/Ref/Molecules/g09/CS.inp index 113ed64..ff76f13 100644 --- a/Ref/Molecules/g09/CS.inp +++ b/Ref/Molecules/g09/CS.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/Cl2.inp b/Ref/Molecules/g09/Cl2.inp index 0e33216..084a730 100644 --- a/Ref/Molecules/g09/Cl2.inp +++ b/Ref/Molecules/g09/Cl2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/ClF.inp b/Ref/Molecules/g09/ClF.inp index f2ca87f..744112a 100644 --- a/Ref/Molecules/g09/ClF.inp +++ b/Ref/Molecules/g09/ClF.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/ClO.inp b/Ref/Molecules/g09/ClO.inp index 4a16acf..7d4bccb 100644 --- a/Ref/Molecules/g09/ClO.inp +++ b/Ref/Molecules/g09/ClO.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/F2.inp b/Ref/Molecules/g09/F2.inp index ca3ab92..c008e10 100644 --- a/Ref/Molecules/g09/F2.inp +++ b/Ref/Molecules/g09/F2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/H2CO.inp b/Ref/Molecules/g09/H2CO.inp index a9c25be..b7e81c7 100644 --- a/Ref/Molecules/g09/H2CO.inp +++ b/Ref/Molecules/g09/H2CO.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/H2O.inp b/Ref/Molecules/g09/H2O.inp index fce626d..2addaba 100644 --- a/Ref/Molecules/g09/H2O.inp +++ b/Ref/Molecules/g09/H2O.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/H2O2.inp b/Ref/Molecules/g09/H2O2.inp index 81e30da..e592a9c 100644 --- a/Ref/Molecules/g09/H2O2.inp +++ b/Ref/Molecules/g09/H2O2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/H2S.inp b/Ref/Molecules/g09/H2S.inp index a5c8cb9..c2d565f 100644 --- a/Ref/Molecules/g09/H2S.inp +++ b/Ref/Molecules/g09/H2S.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/H3COH.inp b/Ref/Molecules/g09/H3COH.inp index 787435e..49b2c0b 100644 --- a/Ref/Molecules/g09/H3COH.inp +++ b/Ref/Molecules/g09/H3COH.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/H3CSH.inp b/Ref/Molecules/g09/H3CSH.inp index be71f48..68694df 100644 --- a/Ref/Molecules/g09/H3CSH.inp +++ b/Ref/Molecules/g09/H3CSH.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/HCN.inp b/Ref/Molecules/g09/HCN.inp index aa33c79..4db3f99 100644 --- a/Ref/Molecules/g09/HCN.inp +++ b/Ref/Molecules/g09/HCN.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/HCO.inp b/Ref/Molecules/g09/HCO.inp index 267bc3a..9330443 100644 --- a/Ref/Molecules/g09/HCO.inp +++ b/Ref/Molecules/g09/HCO.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/HCl.inp b/Ref/Molecules/g09/HCl.inp index 9c3565e..29aeb9e 100644 --- a/Ref/Molecules/g09/HCl.inp +++ b/Ref/Molecules/g09/HCl.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/HF.inp b/Ref/Molecules/g09/HF.inp index 75a5203..d8e9d38 100644 --- a/Ref/Molecules/g09/HF.inp +++ b/Ref/Molecules/g09/HF.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/HOCl.inp b/Ref/Molecules/g09/HOCl.inp index 022daa8..3d9b151 100644 --- a/Ref/Molecules/g09/HOCl.inp +++ b/Ref/Molecules/g09/HOCl.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/Li2.inp b/Ref/Molecules/g09/Li2.inp index f227557..00a5944 100644 --- a/Ref/Molecules/g09/Li2.inp +++ b/Ref/Molecules/g09/Li2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/LiF.inp b/Ref/Molecules/g09/LiF.inp index 24ef385..7388147 100644 --- a/Ref/Molecules/g09/LiF.inp +++ b/Ref/Molecules/g09/LiF.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/LiH.inp b/Ref/Molecules/g09/LiH.inp index d6a438e..7c7db86 100644 --- a/Ref/Molecules/g09/LiH.inp +++ b/Ref/Molecules/g09/LiH.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/N2.inp b/Ref/Molecules/g09/N2.inp index 6afbb3a..5089005 100644 --- a/Ref/Molecules/g09/N2.inp +++ b/Ref/Molecules/g09/N2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/N2H4.inp b/Ref/Molecules/g09/N2H4.inp index 5475926..253e0ba 100644 --- a/Ref/Molecules/g09/N2H4.inp +++ b/Ref/Molecules/g09/N2H4.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/NH.inp b/Ref/Molecules/g09/NH.inp index 5472eeb..e53d66a 100644 --- a/Ref/Molecules/g09/NH.inp +++ b/Ref/Molecules/g09/NH.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/NH2.inp b/Ref/Molecules/g09/NH2.inp index c0a3e2f..4ec5953 100644 --- a/Ref/Molecules/g09/NH2.inp +++ b/Ref/Molecules/g09/NH2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/NH3.inp b/Ref/Molecules/g09/NH3.inp index a23aca0..86b3854 100644 --- a/Ref/Molecules/g09/NH3.inp +++ b/Ref/Molecules/g09/NH3.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/NO.inp b/Ref/Molecules/g09/NO.inp index 382a075..3e71fdd 100644 --- a/Ref/Molecules/g09/NO.inp +++ b/Ref/Molecules/g09/NO.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/Na2.inp b/Ref/Molecules/g09/Na2.inp index 0636543..d1f0ef9 100644 --- a/Ref/Molecules/g09/Na2.inp +++ b/Ref/Molecules/g09/Na2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/NaCl.inp b/Ref/Molecules/g09/NaCl.inp index a2a2684..66f6410 100644 --- a/Ref/Molecules/g09/NaCl.inp +++ b/Ref/Molecules/g09/NaCl.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/O2.inp b/Ref/Molecules/g09/O2.inp index bbfaa3d..83d77ab 100644 --- a/Ref/Molecules/g09/O2.inp +++ b/Ref/Molecules/g09/O2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/OH.inp b/Ref/Molecules/g09/OH.inp index b8e455b..0cd61dc 100644 --- a/Ref/Molecules/g09/OH.inp +++ b/Ref/Molecules/g09/OH.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/P2.inp b/Ref/Molecules/g09/P2.inp index 53d2333..a368518 100644 --- a/Ref/Molecules/g09/P2.inp +++ b/Ref/Molecules/g09/P2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/PH2.inp b/Ref/Molecules/g09/PH2.inp index fa507d3..820e39c 100644 --- a/Ref/Molecules/g09/PH2.inp +++ b/Ref/Molecules/g09/PH2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/PH3.inp b/Ref/Molecules/g09/PH3.inp index beebba7..56adcac 100644 --- a/Ref/Molecules/g09/PH3.inp +++ b/Ref/Molecules/g09/PH3.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/S2.inp b/Ref/Molecules/g09/S2.inp index 7eb3ccc..59cf28d 100644 --- a/Ref/Molecules/g09/S2.inp +++ b/Ref/Molecules/g09/S2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/SO.inp b/Ref/Molecules/g09/SO.inp index ca56747..cf70795 100644 --- a/Ref/Molecules/g09/SO.inp +++ b/Ref/Molecules/g09/SO.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/SO2.inp b/Ref/Molecules/g09/SO2.inp index 3873e46..76aa49e 100644 --- a/Ref/Molecules/g09/SO2.inp +++ b/Ref/Molecules/g09/SO2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/Si2.inp b/Ref/Molecules/g09/Si2.inp index f8b5aad..ade5411 100644 --- a/Ref/Molecules/g09/Si2.inp +++ b/Ref/Molecules/g09/Si2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/Si2H6.inp b/Ref/Molecules/g09/Si2H6.inp index ee2e3f4..cda17a2 100644 --- a/Ref/Molecules/g09/Si2H6.inp +++ b/Ref/Molecules/g09/Si2H6.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/SiH2_1A1.inp b/Ref/Molecules/g09/SiH2_1A1.inp index 624e566..b7f4ca5 100644 --- a/Ref/Molecules/g09/SiH2_1A1.inp +++ b/Ref/Molecules/g09/SiH2_1A1.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/SiH2_3B1.inp b/Ref/Molecules/g09/SiH2_3B1.inp index 4d297f6..0e7d211 100644 --- a/Ref/Molecules/g09/SiH2_3B1.inp +++ b/Ref/Molecules/g09/SiH2_3B1.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/SiH3.inp b/Ref/Molecules/g09/SiH3.inp index bb1f88b..740379a 100644 --- a/Ref/Molecules/g09/SiH3.inp +++ b/Ref/Molecules/g09/SiH3.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/SiH4.inp b/Ref/Molecules/g09/SiH4.inp index 899c553..d339ebd 100644 --- a/Ref/Molecules/g09/SiH4.inp +++ b/Ref/Molecules/g09/SiH4.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/SiO.inp b/Ref/Molecules/g09/SiO.inp index 744c06f..d408fec 100644 --- a/Ref/Molecules/g09/SiO.inp +++ b/Ref/Molecules/g09/SiO.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ +#p CCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/ccsdt_fc.template b/Ref/Molecules/g09/ccsdt_fc.template deleted file mode 100644 index d0a2a25..0000000 --- a/Ref/Molecules/g09/ccsdt_fc.template +++ /dev/null @@ -1,4 +0,0 @@ -#p CCSD(T) cc-pVDZ - -G2 - diff --git a/Ref/Molecules/g09/ccsdt_fc_vdz.template b/Ref/Molecules/g09/ccsdt_fc_vdz.template new file mode 100644 index 0000000..7e429cb --- /dev/null +++ b/Ref/Molecules/g09/ccsdt_fc_vdz.template @@ -0,0 +1,4 @@ +#p CCSD(T) cc-pVDZ pop=full gfprint + +G2 + diff --git a/Ref/Molecules/g09/create_input.sh b/Ref/Molecules/g09/create_input.sh index 4292da5..acd5a32 100755 --- a/Ref/Molecules/g09/create_input.sh +++ b/Ref/Molecules/g09/create_input.sh @@ -1,9 +1,17 @@ #! /bin/bash -BASIS=$1 +if [ $# != 1 ] +then + echo "Please provide template file" +fi -for XYZ in $( ls *.xyz ); do - MOL=${XYZ%.*} - cat ccsdt_fc.template ${MOL}.xyz > ${MOL}.inp -done +if [ $# = 1 ] +then + + for XYZ in $( ls *.xyz ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.xyz > ${MOL}.inp + done + +fi diff --git a/Ref/Molecules/g09/run_g09.sh b/Ref/Molecules/g09/run_g09.sh new file mode 100755 index 0000000..545bf15 --- /dev/null +++ b/Ref/Molecules/g09/run_g09.sh @@ -0,0 +1,6 @@ +#! /bin/bash + +for INP in $( ls *.inp ); do + g09 ${INP}.inp ${INP}.out +done +