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This commit is contained in:
Pierre-Francois Loos 2019-03-25 23:26:29 +01:00
parent fb8af9da5a
commit b487bbebac
58 changed files with 1 additions and 665 deletions
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9
Ref/Molecules/g09/BeH.inp
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@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,2
Be
H,1,RBEH
RBEH=1.34380733

14
Ref/Molecules/g09/C2H2.inp
View File

@ -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

15
Ref/Molecules/g09/C2H4.inp
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@ -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

17
Ref/Molecules/g09/C2H6.inp
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@ -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

9
Ref/Molecules/g09/CH.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,2
C
H,1,RCH
RCH=1.13062603

11
Ref/Molecules/g09/CH2_1A1.inp
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@ -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

11
Ref/Molecules/g09/CH2_3B1.inp
View File

@ -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

10
Ref/Molecules/g09/CH3.inp
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@ -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

14
Ref/Molecules/g09/CH3Cl.inp
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@ -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

21
Ref/Molecules/g09/CH3SH.inp
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@ -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

12
Ref/Molecules/g09/CH4.inp
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@ -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

21
Ref/Molecules/g09/CH4O.inp
View File

@ -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

9
Ref/Molecules/g09/CN.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,2
C
N,1,R
R=1.16945125

9
Ref/Molecules/g09/CO.inp
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@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
O
C,1,RCO
RCO=1.1309114

11
Ref/Molecules/g09/CO2.inp
View File

@ -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

9
Ref/Molecules/g09/CS.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
C
S,1,CS
CS=1.54093216

9
Ref/Molecules/g09/Cl2.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
Cl
Cl,1,R
R=2.01648224

9
Ref/Molecules/g09/ClF.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
F
Cl,1,R1
R1=1.64275079

9
Ref/Molecules/g09/ClO.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,2
Cl
O,1,R
R=1.59262773

9
Ref/Molecules/g09/F2.inp
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@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
F
F,1,FF
FF=1.38792514

13
Ref/Molecules/g09/H2CO.inp
View File

@ -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

11
Ref/Molecules/g09/H2O.inp
View File

@ -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

14
Ref/Molecules/g09/H2O2.inp
View File

@ -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

12
Ref/Molecules/g09/H2S.inp
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@ -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

21
Ref/Molecules/g09/H3COH.inp
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@ -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

21
Ref/Molecules/g09/H3CSH.inp
View File

@ -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

12
Ref/Molecules/g09/HCN.inp
View File

@ -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

12
Ref/Molecules/g09/HCO.inp
View File

@ -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

9
Ref/Molecules/g09/HCl.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
Cl
H,1,R
R=1.28367324

9
Ref/Molecules/g09/HF.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
F
H,1,R
R=0.91945793

12
Ref/Molecules/g09/HOCl.inp
View File

@ -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

9
Ref/Molecules/g09/Li2.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
Li
Li,1,R
R=2.72127987

9
Ref/Molecules/g09/LiF.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
Li
F,1,LiF
LiF=1.56359565

9
Ref/Molecules/g09/LiH.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
Li
H,1,R
R=1.61452972

9
Ref/Molecules/g09/N2.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
N
N,1,NN
NN=1.0987918

19
Ref/Molecules/g09/N2H4.inp
View File

@ -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

9
Ref/Molecules/g09/NH.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,3
N
H,1,RNH
RNH=1.0447328

11
Ref/Molecules/g09/NH2.inp
View File

@ -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

13
Ref/Molecules/g09/NH3.inp
View File

@ -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

9
Ref/Molecules/g09/NO.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,2
N
O,1,r
r=1.15122729

9
Ref/Molecules/g09/Na2.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
Na
Na,1,R
R=3.0149584

9
Ref/Molecules/g09/NaCl.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
Na
Cl,1,NaCl
NaCl=2.3607642

9
Ref/Molecules/g09/O2.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,3
O
O,1,r
r=1.20639068

9
Ref/Molecules/g09/OH.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,2
O
H,1,ROH
ROH=0.97613331

9
Ref/Molecules/g09/P2.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
P
P,1,PP
PP=1.8953162

12
Ref/Molecules/g09/PH2.inp
View File

@ -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

13
Ref/Molecules/g09/PH3.inp
View File

@ -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

9
Ref/Molecules/g09/S2.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,3
S
S,1,R
R=1.91215538

9
Ref/Molecules/g09/SO.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,3
O
S,1,OS
OS=1.49681906

11
Ref/Molecules/g09/SO2.inp
View File

@ -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

9
Ref/Molecules/g09/Si2.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,3
Si
Si,1,R
R=2.27042797

17
Ref/Molecules/g09/Si2H6.inp
View File

@ -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

12
Ref/Molecules/g09/SiH2_1A1.inp
View File

@ -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

12
Ref/Molecules/g09/SiH2_3B1.inp
View File

@ -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

13
Ref/Molecules/g09/SiH3.inp
View File

@ -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

12
Ref/Molecules/g09/SiH4.inp
View File

@ -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

9
Ref/Molecules/g09/SiO.inp
View File

@ -1,9 +0,0 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
Si
O,1,sio
sio=1.51282579

2
Ref/Molecules/g09/ccsdt_fc_vdz.template
View File

@ -1,4 +1,4 @@
#p CCSD(T) cc-pVDZ pop=full gfprint
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2