From b487bbebac0e082787335a40f4e81a7f82e5e90a Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 25 Mar 2019 23:26:29 +0100 Subject: [PATCH] RO --- Ref/Molecules/g09/BeH.inp | 9 --------- Ref/Molecules/g09/C2H2.inp | 14 -------------- Ref/Molecules/g09/C2H4.inp | 15 --------------- Ref/Molecules/g09/C2H6.inp | 17 ----------------- Ref/Molecules/g09/CH.inp | 9 --------- Ref/Molecules/g09/CH2_1A1.inp | 11 ----------- Ref/Molecules/g09/CH2_3B1.inp | 11 ----------- Ref/Molecules/g09/CH3.inp | 10 ---------- Ref/Molecules/g09/CH3Cl.inp | 14 -------------- Ref/Molecules/g09/CH3SH.inp | 21 --------------------- Ref/Molecules/g09/CH4.inp | 12 ------------ Ref/Molecules/g09/CH4O.inp | 21 --------------------- Ref/Molecules/g09/CN.inp | 9 --------- Ref/Molecules/g09/CO.inp | 9 --------- Ref/Molecules/g09/CO2.inp | 11 ----------- Ref/Molecules/g09/CS.inp | 9 --------- Ref/Molecules/g09/Cl2.inp | 9 --------- Ref/Molecules/g09/ClF.inp | 9 --------- Ref/Molecules/g09/ClO.inp | 9 --------- Ref/Molecules/g09/F2.inp | 9 --------- Ref/Molecules/g09/H2CO.inp | 13 ------------- Ref/Molecules/g09/H2O.inp | 11 ----------- Ref/Molecules/g09/H2O2.inp | 14 -------------- Ref/Molecules/g09/H2S.inp | 12 ------------ Ref/Molecules/g09/H3COH.inp | 21 --------------------- Ref/Molecules/g09/H3CSH.inp | 21 --------------------- Ref/Molecules/g09/HCN.inp | 12 ------------ Ref/Molecules/g09/HCO.inp | 12 ------------ Ref/Molecules/g09/HCl.inp | 9 --------- Ref/Molecules/g09/HF.inp | 9 --------- Ref/Molecules/g09/HOCl.inp | 12 ------------ Ref/Molecules/g09/Li2.inp | 9 --------- Ref/Molecules/g09/LiF.inp | 9 --------- Ref/Molecules/g09/LiH.inp | 9 --------- Ref/Molecules/g09/N2.inp | 9 --------- Ref/Molecules/g09/N2H4.inp | 19 ------------------- Ref/Molecules/g09/NH.inp | 9 --------- Ref/Molecules/g09/NH2.inp | 11 ----------- Ref/Molecules/g09/NH3.inp | 13 ------------- Ref/Molecules/g09/NO.inp | 9 --------- Ref/Molecules/g09/Na2.inp | 9 --------- Ref/Molecules/g09/NaCl.inp | 9 --------- Ref/Molecules/g09/O2.inp | 9 --------- Ref/Molecules/g09/OH.inp | 9 --------- Ref/Molecules/g09/P2.inp | 9 --------- Ref/Molecules/g09/PH2.inp | 12 ------------ Ref/Molecules/g09/PH3.inp | 13 ------------- Ref/Molecules/g09/S2.inp | 9 --------- Ref/Molecules/g09/SO.inp | 9 --------- Ref/Molecules/g09/SO2.inp | 11 ----------- Ref/Molecules/g09/Si2.inp | 9 --------- Ref/Molecules/g09/Si2H6.inp | 17 ----------------- Ref/Molecules/g09/SiH2_1A1.inp | 12 ------------ Ref/Molecules/g09/SiH2_3B1.inp | 12 ------------ Ref/Molecules/g09/SiH3.inp | 13 ------------- Ref/Molecules/g09/SiH4.inp | 12 ------------ Ref/Molecules/g09/SiO.inp | 9 --------- Ref/Molecules/g09/ccsdt_fc_vdz.template | 2 +- 58 files changed, 1 insertion(+), 665 deletions(-) delete mode 100644 Ref/Molecules/g09/BeH.inp delete mode 100644 Ref/Molecules/g09/C2H2.inp delete mode 100644 Ref/Molecules/g09/C2H4.inp delete mode 100644 Ref/Molecules/g09/C2H6.inp delete mode 100644 Ref/Molecules/g09/CH.inp delete mode 100644 Ref/Molecules/g09/CH2_1A1.inp delete mode 100644 Ref/Molecules/g09/CH2_3B1.inp delete mode 100644 Ref/Molecules/g09/CH3.inp delete mode 100644 Ref/Molecules/g09/CH3Cl.inp delete mode 100644 Ref/Molecules/g09/CH3SH.inp delete mode 100644 Ref/Molecules/g09/CH4.inp delete mode 100644 Ref/Molecules/g09/CH4O.inp delete mode 100644 Ref/Molecules/g09/CN.inp delete mode 100644 Ref/Molecules/g09/CO.inp delete mode 100644 Ref/Molecules/g09/CO2.inp delete mode 100644 Ref/Molecules/g09/CS.inp delete mode 100644 Ref/Molecules/g09/Cl2.inp delete mode 100644 Ref/Molecules/g09/ClF.inp delete mode 100644 Ref/Molecules/g09/ClO.inp delete mode 100644 Ref/Molecules/g09/F2.inp delete mode 100644 Ref/Molecules/g09/H2CO.inp delete mode 100644 Ref/Molecules/g09/H2O.inp delete mode 100644 Ref/Molecules/g09/H2O2.inp delete mode 100644 Ref/Molecules/g09/H2S.inp delete mode 100644 Ref/Molecules/g09/H3COH.inp delete mode 100644 Ref/Molecules/g09/H3CSH.inp delete mode 100644 Ref/Molecules/g09/HCN.inp delete mode 100644 Ref/Molecules/g09/HCO.inp delete mode 100644 Ref/Molecules/g09/HCl.inp delete mode 100644 Ref/Molecules/g09/HF.inp delete mode 100644 Ref/Molecules/g09/HOCl.inp delete mode 100644 Ref/Molecules/g09/Li2.inp delete mode 100644 Ref/Molecules/g09/LiF.inp delete mode 100644 Ref/Molecules/g09/LiH.inp delete mode 100644 Ref/Molecules/g09/N2.inp delete mode 100644 Ref/Molecules/g09/N2H4.inp delete mode 100644 Ref/Molecules/g09/NH.inp delete mode 100644 Ref/Molecules/g09/NH2.inp delete mode 100644 Ref/Molecules/g09/NH3.inp delete mode 100644 Ref/Molecules/g09/NO.inp delete mode 100644 Ref/Molecules/g09/Na2.inp delete mode 100644 Ref/Molecules/g09/NaCl.inp delete mode 100644 Ref/Molecules/g09/O2.inp delete mode 100644 Ref/Molecules/g09/OH.inp delete mode 100644 Ref/Molecules/g09/P2.inp delete mode 100644 Ref/Molecules/g09/PH2.inp delete mode 100644 Ref/Molecules/g09/PH3.inp delete mode 100644 Ref/Molecules/g09/S2.inp delete mode 100644 Ref/Molecules/g09/SO.inp delete mode 100644 Ref/Molecules/g09/SO2.inp delete mode 100644 Ref/Molecules/g09/Si2.inp delete mode 100644 Ref/Molecules/g09/Si2H6.inp delete mode 100644 Ref/Molecules/g09/SiH2_1A1.inp delete mode 100644 Ref/Molecules/g09/SiH2_3B1.inp delete mode 100644 Ref/Molecules/g09/SiH3.inp delete mode 100644 Ref/Molecules/g09/SiH4.inp delete mode 100644 Ref/Molecules/g09/SiO.inp diff --git a/Ref/Molecules/g09/BeH.inp b/Ref/Molecules/g09/BeH.inp deleted file mode 100644 index 91cd15e..0000000 --- a/Ref/Molecules/g09/BeH.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -Be -H,1,RBEH - -RBEH=1.34380733 diff --git a/Ref/Molecules/g09/C2H2.inp b/Ref/Molecules/g09/C2H2.inp deleted file mode 100644 index 83f4c55..0000000 --- a/Ref/Molecules/g09/C2H2.inp +++ /dev/null @@ -1,14 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -C,1,CC -X,2,1.,1,90. -H,2,CH,3,90.,1,180.,0 -X,1,1.,2,90.,3,180.,0 -H,1,CH,5,90.,2,180.,0 - -CC=1.1989086 -CH=1.06216907 diff --git a/Ref/Molecules/g09/C2H4.inp b/Ref/Molecules/g09/C2H4.inp deleted file mode 100644 index 9c6b871..0000000 --- a/Ref/Molecules/g09/C2H4.inp +++ /dev/null @@ -1,15 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -C,1,RCC -H,1,RCH,2,HCC -H,1,RCH,2,HCC,3,180.,0 -H,2,RCH,1,HCC,3,0.,0 -H,2,RCH,1,HCC,3,180.,0 - -RCC=1.32718886 -RCH=1.08577456 -HCC=121.95017938 diff --git a/Ref/Molecules/g09/C2H6.inp b/Ref/Molecules/g09/C2H6.inp deleted file mode 100644 index 703f004..0000000 --- a/Ref/Molecules/g09/C2H6.inp +++ /dev/null @@ -1,17 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -C,1,AA -H,1,AH,2,HAA -H,1,AH,2,HAA,3,120.,0 -H,1,AH,2,HAA,3,-120.,0 -H,2,AH,1,HAA,3,180.,0 -H,2,AH,1,HAA,6,120.,0 -H,2,AH,1,HAA,6,-120.,0 - -AA=1.53003633 -AH=1.09484731 -HAA=111.3741399 diff --git a/Ref/Molecules/g09/CH.inp b/Ref/Molecules/g09/CH.inp deleted file mode 100644 index 691b0a7..0000000 --- a/Ref/Molecules/g09/CH.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -C -H,1,RCH - -RCH=1.13062603 diff --git a/Ref/Molecules/g09/CH2_1A1.inp b/Ref/Molecules/g09/CH2_1A1.inp deleted file mode 100644 index be62ed2..0000000 --- a/Ref/Molecules/g09/CH2_1A1.inp +++ /dev/null @@ -1,11 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -H,1,CH -H,1,CH,2,HCH - -CH=1.11792921 -HCH=99.85526193 diff --git a/Ref/Molecules/g09/CH2_3B1.inp b/Ref/Molecules/g09/CH2_3B1.inp deleted file mode 100644 index 7a84ad8..0000000 --- a/Ref/Molecules/g09/CH2_3B1.inp +++ /dev/null @@ -1,11 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,3 -C -H,1,RCH -H,1,RCH,2,HCH - -RCH=1.08097342 -HCH=133.83742404 diff --git a/Ref/Molecules/g09/CH3.inp b/Ref/Molecules/g09/CH3.inp deleted file mode 100644 index d57f246..0000000 --- a/Ref/Molecules/g09/CH3.inp +++ /dev/null @@ -1,10 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -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/CH3Cl.inp b/Ref/Molecules/g09/CH3Cl.inp deleted file mode 100644 index c5d3e95..0000000 --- a/Ref/Molecules/g09/CH3Cl.inp +++ /dev/null @@ -1,14 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -Cl,1,CCl -H,1,CH,2,HCCl -H,1,CH,2,HCCl,3,120.,0 -H,1,CH,2,HCCl,3,240.,0 - -CCl=1.79885648 -CH=1.08881113 -HCCl=108.3077969 diff --git a/Ref/Molecules/g09/CH3SH.inp b/Ref/Molecules/g09/CH3SH.inp deleted file mode 100644 index 68694df..0000000 --- a/Ref/Molecules/g09/CH3SH.inp +++ /dev/null @@ -1,21 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -S,1,CS -H,2,SH,1,CSH -H,1,CHA,2,HACS,3,180.,0 -X,1,1.,2,XCS,3,0.,0 -H,1,CHB,5,HALF,2,90.,0 -H,1,CHB,5,HALF,2,-90.,0 - -CS=1.82939003 -SH=1.34584251 -CHA=1.09139903 -CHB=1.09069821 -CSH=97.1035912 -HACS=106.02325623 -XCS=129.48465195 -HALF=55.21415843 diff --git a/Ref/Molecules/g09/CH4.inp b/Ref/Molecules/g09/CH4.inp deleted file mode 100644 index ca7bff3..0000000 --- a/Ref/Molecules/g09/CH4.inp +++ /dev/null @@ -1,12 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -H,1,RCH -H,1,RCH,2,109.47122063 -H,1,RCH,2,109.47122063,3,109.47122063,1 -H,1,RCH,2,109.47122063,3,109.47122063,-1 - -RCH=1.09185419 diff --git a/Ref/Molecules/g09/CH4O.inp b/Ref/Molecules/g09/CH4O.inp deleted file mode 100644 index 49b2c0b..0000000 --- a/Ref/Molecules/g09/CH4O.inp +++ /dev/null @@ -1,21 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -O,1,AB -H,1,AH3,2,H3AB -H,2,BH9,1,H9BA,3,180.,0 -X,1,1.,2,BAH12,3,180.,0 -H,1,AH1,5,H1AH2,2,90.,0 -H,1,AH1,5,H1AH2,2,-90.,0 - -AB=1.41526798 -AH1=1.10037418 -AH3=1.09348232 -BH9=0.96129158 -H1AH2=54.13726394 -BAH12=131.31510075 -H3AB=106.94071399 -H9BA=107.8511363 diff --git a/Ref/Molecules/g09/CN.inp b/Ref/Molecules/g09/CN.inp deleted file mode 100644 index 1f8ab2a..0000000 --- a/Ref/Molecules/g09/CN.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -C -N,1,R - -R=1.16945125 diff --git a/Ref/Molecules/g09/CO.inp b/Ref/Molecules/g09/CO.inp deleted file mode 100644 index b09349c..0000000 --- a/Ref/Molecules/g09/CO.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -O -C,1,RCO - -RCO=1.1309114 diff --git a/Ref/Molecules/g09/CO2.inp b/Ref/Molecules/g09/CO2.inp deleted file mode 100644 index cb0fb7d..0000000 --- a/Ref/Molecules/g09/CO2.inp +++ /dev/null @@ -1,11 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -O,1,R -X,1,1.,2,90. -O,1,R,3,90.,2,180.,0 - -R=1.16287946 diff --git a/Ref/Molecules/g09/CS.inp b/Ref/Molecules/g09/CS.inp deleted file mode 100644 index ff76f13..0000000 --- a/Ref/Molecules/g09/CS.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -S,1,CS - -CS=1.54093216 diff --git a/Ref/Molecules/g09/Cl2.inp b/Ref/Molecules/g09/Cl2.inp deleted file mode 100644 index 084a730..0000000 --- a/Ref/Molecules/g09/Cl2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Cl -Cl,1,R - -R=2.01648224 diff --git a/Ref/Molecules/g09/ClF.inp b/Ref/Molecules/g09/ClF.inp deleted file mode 100644 index 744112a..0000000 --- a/Ref/Molecules/g09/ClF.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -F -Cl,1,R1 - -R1=1.64275079 diff --git a/Ref/Molecules/g09/ClO.inp b/Ref/Molecules/g09/ClO.inp deleted file mode 100644 index 7d4bccb..0000000 --- a/Ref/Molecules/g09/ClO.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -Cl -O,1,R - -R=1.59262773 diff --git a/Ref/Molecules/g09/F2.inp b/Ref/Molecules/g09/F2.inp deleted file mode 100644 index c008e10..0000000 --- a/Ref/Molecules/g09/F2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -F -F,1,FF - -FF=1.38792514 diff --git a/Ref/Molecules/g09/H2CO.inp b/Ref/Molecules/g09/H2CO.inp deleted file mode 100644 index b7e81c7..0000000 --- a/Ref/Molecules/g09/H2CO.inp +++ /dev/null @@ -1,13 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -O -C,1,RCO -H,2,RH,1,THETA -H,2,RH,1,THETA,3,180.,0 - -RCO=1.19995954 -THETA=122.47953272 -RH=1.1108676 diff --git a/Ref/Molecules/g09/H2O.inp b/Ref/Molecules/g09/H2O.inp deleted file mode 100644 index 2addaba..0000000 --- a/Ref/Molecules/g09/H2O.inp +++ /dev/null @@ -1,11 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -O -H,1,OH -H,1,OH,2,HOH - -OH=0.96210248 -HOH=103.71685008 diff --git a/Ref/Molecules/g09/H2O2.inp b/Ref/Molecules/g09/H2O2.inp deleted file mode 100644 index e592a9c..0000000 --- a/Ref/Molecules/g09/H2O2.inp +++ /dev/null @@ -1,14 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -O -O,1,AA -H,1,AH4,2,H4AA -H,2,AH4,1,H4AA,3,H4AAH8,0 - -AA=1.44582784 -AH4=0.9672488 -H4AA=100.44937014 -H4AAH8=112.33679746 diff --git a/Ref/Molecules/g09/H2S.inp b/Ref/Molecules/g09/H2S.inp deleted file mode 100644 index c2d565f..0000000 --- a/Ref/Molecules/g09/H2S.inp +++ /dev/null @@ -1,12 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -S -X,1,1. -H,1,R,2,A -H,1,R,2,A,3,180.,0 - -R=1.34531822 -A=46.20925632 diff --git a/Ref/Molecules/g09/H3COH.inp b/Ref/Molecules/g09/H3COH.inp deleted file mode 100644 index 49b2c0b..0000000 --- a/Ref/Molecules/g09/H3COH.inp +++ /dev/null @@ -1,21 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -O,1,AB -H,1,AH3,2,H3AB -H,2,BH9,1,H9BA,3,180.,0 -X,1,1.,2,BAH12,3,180.,0 -H,1,AH1,5,H1AH2,2,90.,0 -H,1,AH1,5,H1AH2,2,-90.,0 - -AB=1.41526798 -AH1=1.10037418 -AH3=1.09348232 -BH9=0.96129158 -H1AH2=54.13726394 -BAH12=131.31510075 -H3AB=106.94071399 -H9BA=107.8511363 diff --git a/Ref/Molecules/g09/H3CSH.inp b/Ref/Molecules/g09/H3CSH.inp deleted file mode 100644 index 68694df..0000000 --- a/Ref/Molecules/g09/H3CSH.inp +++ /dev/null @@ -1,21 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -S,1,CS -H,2,SH,1,CSH -H,1,CHA,2,HACS,3,180.,0 -X,1,1.,2,XCS,3,0.,0 -H,1,CHB,5,HALF,2,90.,0 -H,1,CHB,5,HALF,2,-90.,0 - -CS=1.82939003 -SH=1.34584251 -CHA=1.09139903 -CHB=1.09069821 -CSH=97.1035912 -HACS=106.02325623 -XCS=129.48465195 -HALF=55.21415843 diff --git a/Ref/Molecules/g09/HCN.inp b/Ref/Molecules/g09/HCN.inp deleted file mode 100644 index 4db3f99..0000000 --- a/Ref/Molecules/g09/HCN.inp +++ /dev/null @@ -1,12 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -N,1,AB -X,1,1.,2,90. -H,1,AH,3,90.,2,180.,0 - -AB=1.15174191 -AH=1.06658792 diff --git a/Ref/Molecules/g09/HCO.inp b/Ref/Molecules/g09/HCO.inp deleted file mode 100644 index 9330443..0000000 --- a/Ref/Molecules/g09/HCO.inp +++ /dev/null @@ -1,12 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -C -O,1,CO -H,1,CH,2,HCO - -CO=1.17621067 -CH=1.12859543 -HCO=124.03532275 diff --git a/Ref/Molecules/g09/HCl.inp b/Ref/Molecules/g09/HCl.inp deleted file mode 100644 index 29aeb9e..0000000 --- a/Ref/Molecules/g09/HCl.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Cl -H,1,R - -R=1.28367324 diff --git a/Ref/Molecules/g09/HF.inp b/Ref/Molecules/g09/HF.inp deleted file mode 100644 index d8e9d38..0000000 --- a/Ref/Molecules/g09/HF.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -F -H,1,R - -R=0.91945793 diff --git a/Ref/Molecules/g09/HOCl.inp b/Ref/Molecules/g09/HOCl.inp deleted file mode 100644 index 3d9b151..0000000 --- a/Ref/Molecules/g09/HOCl.inp +++ /dev/null @@ -1,12 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -O -H,1,OH -Cl,1,OCl,2,HOCl - -OH=0.96804646 -OCl=1.7074574 -HOCl=102.46612245 diff --git a/Ref/Molecules/g09/Li2.inp b/Ref/Molecules/g09/Li2.inp deleted file mode 100644 index 00a5944..0000000 --- a/Ref/Molecules/g09/Li2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Li -Li,1,R - -R=2.72127987 diff --git a/Ref/Molecules/g09/LiF.inp b/Ref/Molecules/g09/LiF.inp deleted file mode 100644 index 7388147..0000000 --- a/Ref/Molecules/g09/LiF.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Li -F,1,LiF - -LiF=1.56359565 diff --git a/Ref/Molecules/g09/LiH.inp b/Ref/Molecules/g09/LiH.inp deleted file mode 100644 index 7c7db86..0000000 --- a/Ref/Molecules/g09/LiH.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Li -H,1,R - -R=1.61452972 diff --git a/Ref/Molecules/g09/N2.inp b/Ref/Molecules/g09/N2.inp deleted file mode 100644 index 5089005..0000000 --- a/Ref/Molecules/g09/N2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -N -N,1,NN - -NN=1.0987918 diff --git a/Ref/Molecules/g09/N2H4.inp b/Ref/Molecules/g09/N2H4.inp deleted file mode 100644 index 253e0ba..0000000 --- a/Ref/Molecules/g09/N2H4.inp +++ /dev/null @@ -1,19 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -N -N,1,AA -H,1,AH4,2,H4AA -H,1,AH5,2,H5AA,3,H4AH5,1 -H,2,AH4,1,H4AA,3,H4AAH7,0 -H,2,AH5,1,H5AA,5,H4AH5,1 - -AA=1.43687706 -AH4=1.01893091 -AH5=1.01495037 -H4AA=111.61361711 -H5AA=106.79854321 -H4AH5=106.64730213 -H4AAH7=27.6651151 diff --git a/Ref/Molecules/g09/NH.inp b/Ref/Molecules/g09/NH.inp deleted file mode 100644 index e53d66a..0000000 --- a/Ref/Molecules/g09/NH.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,3 -N -H,1,RNH - -RNH=1.0447328 diff --git a/Ref/Molecules/g09/NH2.inp b/Ref/Molecules/g09/NH2.inp deleted file mode 100644 index 4ec5953..0000000 --- a/Ref/Molecules/g09/NH2.inp +++ /dev/null @@ -1,11 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -N -H,1,RBH -H,1,RBH,2,HBH - -RBH=1.03128471 -HBH=101.91770685 diff --git a/Ref/Molecules/g09/NH3.inp b/Ref/Molecules/g09/NH3.inp deleted file mode 100644 index 86b3854..0000000 --- a/Ref/Molecules/g09/NH3.inp +++ /dev/null @@ -1,13 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -N -X,1,1. -H,1,RNH,2,XNH -H,1,RNH,2,XNH,3,120.,0 -H,1,RNH,2,XNH,3,240.,0 - -RNH=1.01719433 -XNH=113.26166981 diff --git a/Ref/Molecules/g09/NO.inp b/Ref/Molecules/g09/NO.inp deleted file mode 100644 index 3e71fdd..0000000 --- a/Ref/Molecules/g09/NO.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -N -O,1,r - -r=1.15122729 diff --git a/Ref/Molecules/g09/Na2.inp b/Ref/Molecules/g09/Na2.inp deleted file mode 100644 index d1f0ef9..0000000 --- a/Ref/Molecules/g09/Na2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Na -Na,1,R - -R=3.0149584 diff --git a/Ref/Molecules/g09/NaCl.inp b/Ref/Molecules/g09/NaCl.inp deleted file mode 100644 index 66f6410..0000000 --- a/Ref/Molecules/g09/NaCl.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Na -Cl,1,NaCl - -NaCl=2.3607642 diff --git a/Ref/Molecules/g09/O2.inp b/Ref/Molecules/g09/O2.inp deleted file mode 100644 index 83d77ab..0000000 --- a/Ref/Molecules/g09/O2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,3 -O -O,1,r - -r=1.20639068 diff --git a/Ref/Molecules/g09/OH.inp b/Ref/Molecules/g09/OH.inp deleted file mode 100644 index 0cd61dc..0000000 --- a/Ref/Molecules/g09/OH.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -O -H,1,ROH - -ROH=0.97613331 diff --git a/Ref/Molecules/g09/P2.inp b/Ref/Molecules/g09/P2.inp deleted file mode 100644 index a368518..0000000 --- a/Ref/Molecules/g09/P2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -P -P,1,PP - -PP=1.8953162 diff --git a/Ref/Molecules/g09/PH2.inp b/Ref/Molecules/g09/PH2.inp deleted file mode 100644 index 820e39c..0000000 --- a/Ref/Molecules/g09/PH2.inp +++ /dev/null @@ -1,12 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -P -X,1,1. -H,1,R,2,A -H,1,R,2,A,3,180.,0 - -R=1.42692167 -A=45.79311753 diff --git a/Ref/Molecules/g09/PH3.inp b/Ref/Molecules/g09/PH3.inp deleted file mode 100644 index 56adcac..0000000 --- a/Ref/Molecules/g09/PH3.inp +++ /dev/null @@ -1,13 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -P -X,1,1. -H,1,R,2,BETA -H,1,R,2,BETA,3,120.,0 -H,1,R,2,BETA,3,-120.,0 - -R=1.42205572 -BETA=122.9486097 diff --git a/Ref/Molecules/g09/S2.inp b/Ref/Molecules/g09/S2.inp deleted file mode 100644 index 59cf28d..0000000 --- a/Ref/Molecules/g09/S2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,3 -S -S,1,R - -R=1.91215538 diff --git a/Ref/Molecules/g09/SO.inp b/Ref/Molecules/g09/SO.inp deleted file mode 100644 index cf70795..0000000 --- a/Ref/Molecules/g09/SO.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,3 -O -S,1,OS - -OS=1.49681906 diff --git a/Ref/Molecules/g09/SO2.inp b/Ref/Molecules/g09/SO2.inp deleted file mode 100644 index 76aa49e..0000000 --- a/Ref/Molecules/g09/SO2.inp +++ /dev/null @@ -1,11 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -S -O,1,SO -O,1,SO,2,OSO - -SO=1.44255426 -OSO=119.22404594 diff --git a/Ref/Molecules/g09/Si2.inp b/Ref/Molecules/g09/Si2.inp deleted file mode 100644 index ade5411..0000000 --- a/Ref/Molecules/g09/Si2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,3 -Si -Si,1,R - -R=2.27042797 diff --git a/Ref/Molecules/g09/Si2H6.inp b/Ref/Molecules/g09/Si2H6.inp deleted file mode 100644 index cda17a2..0000000 --- a/Ref/Molecules/g09/Si2H6.inp +++ /dev/null @@ -1,17 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Si -Si,1,R -H,1,SIH,2,SICC -H,1,SIH,2,SICC,3,120.,0 -H,1,SIH,2,SICC,3,-120.,0 -H,2,SIH,1,SICC,3,180.,0 -H,2,SIH,1,SICC,6,120.,0 -H,2,SIH,1,SICC,6,-120.,0 - -SICC=110.49912192 -SIH=1.48548901 -R=2.35421744 diff --git a/Ref/Molecules/g09/SiH2_1A1.inp b/Ref/Molecules/g09/SiH2_1A1.inp deleted file mode 100644 index b7f4ca5..0000000 --- a/Ref/Molecules/g09/SiH2_1A1.inp +++ /dev/null @@ -1,12 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Si -X,1,1. -H,1,R,2,A -H,1,R,2,A,3,180.,0 - -R=1.52561661 -A=45.67372696 diff --git a/Ref/Molecules/g09/SiH2_3B1.inp b/Ref/Molecules/g09/SiH2_3B1.inp deleted file mode 100644 index 0e7d211..0000000 --- a/Ref/Molecules/g09/SiH2_3B1.inp +++ /dev/null @@ -1,12 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,3 -Si -X,1,1. -H,1,R,2,A -H,1,R,2,A,3,180.,0 - -R=1.48656291 -A=59.20730743 diff --git a/Ref/Molecules/g09/SiH3.inp b/Ref/Molecules/g09/SiH3.inp deleted file mode 100644 index 740379a..0000000 --- a/Ref/Molecules/g09/SiH3.inp +++ /dev/null @@ -1,13 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -Si -X,1,1. -H,1,R,2,BETA -H,1,R,2,BETA,3,120.,0 -H,1,R,2,BETA,3,-120.,0 - -R=1.48480778 -BETA=107.89090342 diff --git a/Ref/Molecules/g09/SiH4.inp b/Ref/Molecules/g09/SiH4.inp deleted file mode 100644 index d339ebd..0000000 --- a/Ref/Molecules/g09/SiH4.inp +++ /dev/null @@ -1,12 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Si -H,1,R -H,1,R,2,109.47122063 -H,1,R,2,109.47122063,3,120.,0 -H,1,R,2,109.47122063,3,-120.,0 - -R=1.48241986 diff --git a/Ref/Molecules/g09/SiO.inp b/Ref/Molecules/g09/SiO.inp deleted file mode 100644 index d408fec..0000000 --- a/Ref/Molecules/g09/SiO.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Si -O,1,sio - -sio=1.51282579 diff --git a/Ref/Molecules/g09/ccsdt_fc_vdz.template b/Ref/Molecules/g09/ccsdt_fc_vdz.template index 7e429cb..2b9466c 100644 --- a/Ref/Molecules/g09/ccsdt_fc_vdz.template +++ b/Ref/Molecules/g09/ccsdt_fc_vdz.template @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2