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Code Issues Projects Releases Packages Wiki Activity Actions 4

Add the examples from Baker's 1996 J. Comp. Chem. paper.

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These were contributed by Huub van Dam.
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Theresa Windus 2005-08-16 18:49:07 +00:00
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16
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These are input files that correspond to the examples in the paper:
Jon Baker, Fora Chan,
"The location of transition states:
A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
J.Comp.Chem. 17 (1996) 888-904.
These files were contributed by:
Huub van Dam
CCLRC Daresbury Laboratory
Keckwick Lane
Warrington, Cheshire UK
WA4 4AD
h.j.j.van_dam@dl.ac.uk
+44 1925 603933

63
contrib/baker_ts/acrolein.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 21.
#
start ts_example_21
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
c1
c2 1 l1
c3 2 l2 1 a1
o4 3 l3 2 a2 1 d1
h5 1 l4 2 a3 3 d2
h6 1 l5 2 a4 3 d3
h7 2 l6 1 a5 3 d4
h8 3 l7 2 a6 4 d5
variables
l1 1.34
l2 1.45
l3 1.22
l4 1.08
l5 1.08
l6 1.08
l7 1.08
a1 120.0
a2 120.0
a3 120.0
a4 120.0
a5 120.0
a6 120.0
d1 90.0
d2 180.0
d3 0.0
d4 180.0
d5 180.0
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

75
contrib/baker_ts/betaformyloxyethyl.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 8.
#
start ts_example_8
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
C1
C2 1 L1
O3 2 L2 1 A1
C4 3 L3 2 A2 1 D1
O5 1 L4 2 A3 3 D2
H6 1 L5 2 A4 3 D3
H7 1 L6 2 A5 3 D4
H8 2 L7 3 A6 4 D5
H9 2 L8 3 A7 4 D6
H10 4 L9 3 A8 2 D7
variables
L1 1.487
L2 1.458
L3 1.365
L4 1.812
L5 1.095
L6 1.096
L7 1.119
L8 1.120
L9 1.094
A1 108.2
A2 111.4
A3 94.8
A4 118.7
A5 118.1
A6 106.2
A7 104.3
A8 116.3
D1 8.6
D2 -20.2
D3 -123.0
D4 86.0
D5 -112.9
D6 130.0
D7 -155.7
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
#print low
doublet
uhf
nr 0.0
maxiter 50
end
driver
maxiter 400
end
task scf freq
task scf saddle
task scf freq

71
contrib/baker_ts/bicyclobutane_1.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 6.
#
start ts_example_6
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
c1
c2 1 l1
c3 2 l2 1 a1
c4 1 l3 2 a2 3 d1
h5 1 l4 2 a3 3 d2
h6 2 l5 1 a4 4 d3
h7 3 l6 2 a5 1 d4
h8 3 l7 2 a6 1 d5
h9 4 l8 1 a7 2 d6
h10 4 l9 1 a8 2 d7
variables
l1 1.495
l2 1.418
l3 1.463
l4 1.093
l5 1.111
l6 1.098
l7 1.097
l8 1.110
l9 1.106
a1 92.1
a2 62.1
a3 136.0
a4 123.5
a5 122.4
a6 124.7
a7 126.7
a8 117.9
d1 -120.4
d2 4.4
d3 108.8
d4 -107.5
d5 84.2
d6 109.3
d7 -106.1
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

71
contrib/baker_ts/bicyclobutane_2.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 7.
#
start ts_example_7
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
c1
c2 1 l1
c3 2 l2 1 a1
c4 1 l3 2 a2 3 d1
h5 1 l4 2 a3 3 d2
h6 2 l5 1 a4 4 d3
h7 3 l6 2 a5 1 d4
h8 3 l7 2 a6 1 d5
h9 4 l8 1 a7 2 d6
h10 4 l9 1 a8 2 d7
variables
l1 1.489
l2 1.374
l3 1.384
l4 1.108
l5 1.119
l6 1.098
l7 1.097
l8 1.106
l9 1.114
a1 136.3
a2 74.5
a3 118.7
a4 109.3
a5 124.9
a6 122.4
a7 125.5
a8 126.8
d1 -94.6
d2 150.5
d3 107.0
d4 26.9
d5 -166.0
d6 82.9
d7 -115.6
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

87
contrib/baker_ts/claisen.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 17.
#
start ts_example_17
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
c1
c2 1 l1
c3 2 l2 1 a2
o4 3 l3 2 a3 1 d3
c5 4 l4 3 a4 2 d4
c6 5 l5 4 a5 3 d5
h7 1 r1 2 ah1 3 dh1
h8 1 r2 2 ah2 3 dh2
h9 2 r3 1 ah3 3 dh3
h10 3 r4 2 ah4 1 dh4
h11 3 r5 2 ah5 1 dh5
h12 6 r6 5 ah6 4 dh6
h13 6 r7 5 ah7 4 dh7
h14 5 r8 6 ah8 4 dh8
variables
l1 1.420
l2 1.405
l3 2.008
l4 1.310
l5 1.410
r1 1.09
r2 1.09
r3 1.09
r4 1.09
r5 1.09
r6 1.09
r7 1.09
r8 1.09
a2 120.0
a3 101.1
a4 103.5
a5 120.0
ah1 115.0
ah2 115.0
ah3 120.0
ah4 115.0
ah5 115.0
ah6 115.0
ah7 115.0
ah8 120.0
d3 -66.8
d4 56.6
d5 -67.8
dh1 -30.0
dh2 180.0
dh3 180.0
dh4 180.0
dh5 30.0
dh6 180.0
dh7 -30.0
dh8 180.0
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 5.
#
start ts_example_5
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
c1
c2 1 l1
c3 2 l2 1 a1
h4 1 l3 2 a2 3 d1
h5 1 l4 2 a3 3 d2
h6 3 l5 2 a4 1 d3
h7 3 l6 2 a5 1 d4
h8 2 l7 3 a6 1 d5
variables
l1 1.454
l2 1.454
l3 1.106
l4 1.106
l5 1.106
l6 1.106
l7 1.064
a1 80.0
a2 119.6
a3 119.6
a4 119.6
a5 119.6
a6 148.5
d1 40.0
d2 -160.0
d3 108.0
d4 -108.0
d5 -170.0
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
doublet
uhf
end
driver
maxiter 200
end
task scf freq
task scf saddle
task scf freq

56
contrib/baker_ts/h2+c2h4_c2h6.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 12.
#
start ts_example_12
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
C1
C2 1 L1
H3 1 L2 2 A1
H4 2 L3 1 A2 3 0.0
H5 1 L4 2 A3 3 D1
H6 1 L4 2 A3 3 -D1
H7 2 L5 1 A4 4 D2
H8 2 L5 1 A4 4 -D2
variables
L1 1.43
L2 1.50
L3 1.50
L4 1.09
L5 1.09
A1 120.0
A2 60.0
A3 115.0
A4 115.0
D1 104.0
D2 104.0
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

46
contrib/baker_ts/h2+co_h2co.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 3.
#
start ts_example_3
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
c1
o2 1 l1
h3 1 l2 2 a1
h4 1 l3 2 a2 3 0.0
variables
l1 1.25
l2 1.3
l3 1.5
a1 100.0
a2 150.0
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

52
contrib/baker_ts/h2c2n4_2hcn+n2.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 10.
#
start ts_example_10
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
N1
N2 1 L1
C3 1 L2 2 A1
C4 2 L2 1 A1 3 0.0
N5 3 L3 1 A2 2 0.0
N6 4 L3 2 A2 1 0.0
H7 3 L4 5 A3 6 180.0
H8 4 L4 6 A3 5 180.0
variables
L1 1.20
L2 1.50
L3 1.20
L4 1.08
A1 120.0
A2 120.0
A3 120.0
end
end
basis
c library 3-21g
n library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 200
end
task scf freq
task scf saddle
task scf freq

47
contrib/baker_ts/h2cc_hcch.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 2.
#
start ts_example_2
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
c1
c2 1 l1
x3 1 1.0 2 90.0
h4 1 l2 2 a1 3 180.0
h5 1 l3 3 a2 2 180.0
variables
l1 1.24054
l2 1.65694
l3 1.06318
a1 60.3568
a2 60.3568
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

59
contrib/baker_ts/h2cchoh_h3ccho.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 14.
#
start ts_example_14
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
C1
C2 1 L1
O3 2 L2 1 A1
H4 1 L3 2 A2 3 D1
H5 1 L4 2 A3 3 D2
H6 2 L5 1 A4 3 D3
H7 3 L6 2 A5 1 D4
variables
L1 1.43
L2 1.30
L3 1.09
L4 1.09
L5 1.09
L6 1.35
A1 120.0
A2 110.0
A3 110.0
A4 120.0
A5 60.0
D1 115.0
D2 -120.0
D3 175.0
D4 5.0
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

52
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 24.
#
start ts_example_24
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
H1
N2 1 L1
C3 2 L2 1 A1
H4 3 L3 2 A2 1 D1
H5 3 L4 2 A3 1 D2
variables
L1 1.0
L2 1.2
L3 1.3
L4 1.0
A1 120.0
A2 60.0
A3 120.0
D1 -120.0
D2 0.0
end
end
basis
c library 3-21g
o library 3-21g
n library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

61
contrib/baker_ts/h2po4_h2o+po3.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 16.
#
start ts_example_16
memory total 80 mb
charge -1
geometry autosym units angstrom noautoz print
zmatrix
P1
O2 1 L1
O3 1 L2 2 A1
O4 1 L3 2 A2 3 D1
O5 1 L4 2 A3 3 D2
H6 4 L5 1 A4 2 D3
H7 5 L6 1 A5 2 D4
variables
L1 1.46
L2 1.46
L3 1.98
L4 1.54
L5 0.95
L6 1.27
A1 109.47
A2 109.47
A3 125.02
A4 109.5
A5 109.5
D1 120.0
D2 -172.35
D3 0.74
D4 -84.48
end
end
basis
p library 3-21g
o library 3-21g
h library 3-21g
end
scf
thresh 1.0e-7
tol2e 1.0e-9
end
driver
maxiter 200
end
task scf freq
task scf saddle
task scf freq

50
contrib/baker_ts/h3co_h2coh.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 4.
#
start ts_example_4
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
o1
c2 1 l1
h3 2 l2 1 a1
h4 2 l3 1 a2 3 d1
h5 2 l3 1 a2 3 -d1
variables
l1 1.423
l2 1.484
l3 1.087
a1 42.7
a2 117.5
d1 106.4
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
doublet
uhf
end
driver
maxiter 200
end
task scf freq
task scf saddle
task scf freq

51
contrib/baker_ts/hcn+h2_h2cnh.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 23.
#
start ts_example_23
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
H1
N2 1 L1
C3 2 L2 1 A1
H4 3 L3 2 A2 1 D1
H5 4 L4 3 A3 2 D2
variables
L1 1.0
L2 1.2
L3 1.0
L4 1.2
A1 120.0
A2 150.0
A3 90.0
D1 170.0
D2 10.0
end
end
basis
c library 3-21g
n library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

43
contrib/baker_ts/hcn_cnh.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 1.
#
start ts_example_1
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
c1
n2 1 l1
h3 2 l2 1 a1
variables
l1 1.14838
l2 1.58536
a1 90.0
end
end
basis
c library 3-21g
n library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

51
contrib/baker_ts/hcnh2_hcn+h2.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 25.
#
start ts_example_25
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
C1
N2 1 L1
H3 1 L2 2 A1
H4 2 L3 1 A2 3 D1
H5 2 L4 1 A3 3 D2
variables
L1 1.35
L2 1.0
L3 1.4
L4 1.4
A1 105.0
A2 105.0
A3 110.0
D1 150.0
D2 -160.0
end
end
basis
c library 3-21g
n library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

47
contrib/baker_ts/hcocl_hcl+co.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 15.
#
start ts_example_15
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
O1
C2 1 L1
CL3 2 L2 1 A1
H4 2 L3 3 A2 1 180.0
variables
L1 1.17
L2 2.335
L3 1.127
A1 90.0
A2 90.0
end
end
basis
cl library 3-21g
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 200
end
task scf freq
task scf saddle
task scf freq

56
contrib/baker_ts/hconh3_nh4+co.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 20.
#
start ts_example_20
memory total 80 mb
charge +1
geometry autosym units angstrom noautoz print
zmatrix
n1
c2 1 l1
o3 2 l2 1 a1
h4 1 l3 2 a2 3 0.0
h5 2 l4 1 a3 4 180.0
h6 1 l5 2 a4 3 d1
h7 1 l5 2 a4 3 -d1
variables
l1 2.0
l2 1.13
l3 1.03
l4 1.08
l5 1.03
a1 120.0
a2 109.5
a3 60.0
a4 109.5
d1 120.0
end
end
basis
c library 3-21g
n library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

56
contrib/baker_ts/hconhoh_hcohnho.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 22.
#
start ts_example_22
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
O1
C2 1 L1
N3 2 L2 1 A1
O4 3 L3 2 A2 1 180.0
H5 2 L4 3 A3 4 0.0
H6 4 L5 3 A4 2 180.0
H7 3 L6 2 A5 1 0.0
variables
L1 1.3
L2 1.3
L3 1.4
L4 1.1
L5 1.0
L6 1.5
A1 110.0
A2 120.0
A3 120.0
A4 109.6
A5 75.0
end
end
basis
c library 3-21g
n library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

56
contrib/baker_ts/hf+c2h4_c2h5f.nw Normal file
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@ -0,0 +1,56 @@
#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 13.
#
start ts_example_13
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
C1
C2 1 L1
H3 1 L2 2 A1
F4 2 L3 1 A2 3 0.0
H5 1 L4 2 A3 4 D1
H6 1 L4 2 A3 4 -D1
H7 2 L5 1 A4 4 D2
H8 2 L5 1 A4 4 -D2
variables
L1 1.43
L2 1.50
L3 1.90
L4 1.08
L5 1.08
A1 100.0
A2 100.0
A3 115.0
A4 115.0
D1 105.0
D2 105.0
end
end
basis
c library 3-21g
f library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

51
contrib/baker_ts/hnccs_hcn+cs.nw Normal file
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@ -0,0 +1,51 @@
#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 19.
#
start ts_example_19
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
h1
n2 1 l1
x3 2 1.0 1 90.0
c4 2 l2 3 a1 1 180.0
c5 4 l3 2 a2 3 0.0
s6 5 l4 4 a3 2 180.0
variables
l1 1.01
l2 1.2
l3 1.86
l4 1.57
a1 56.0
a2 128.5
a3 124.9
end
end
basis
c library 3-21g
n library 3-21g
s library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

78
contrib/baker_ts/parent-diels-alder.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 9.
#
start ts_example_9
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
X1
X2 1 1.0
X3 1 L1 2 90.0
X4 1 L2 2 A1 3 180.0
C5 1 L3 3 90.0 2 90.0
C6 1 L3 3 90.0 2 -90.0
C7 3 L4 1 90.0 2 90.0
C8 3 L4 1 90.0 2 -90.0
C9 4 L5 1 90.0 2 90.0
C10 4 L5 1 90.0 2 -90.0
H11 7 L6 6 A2 1 D1
H12 8 L6 5 A2 1 -D1
H13 5 L7 8 A3 3 D2
H19 6 L7 7 A3 3 -D2
H15 5 L8 8 A4 3 D3
H16 6 L8 7 A4 3 -D3
H17 9 L9 4 A5 1 D4
H18 10 L9 4 A5 1 -D4
H19 9 L10 4 A6 1 D5
H20 10 L10 4 A6 1 -D5
variables
L1 1.2
L2 2.0
L3 1.4
L4 0.77
L5 0.7
L6 1.08
L7 1.08
L8 1.081
L9 1.079
L10 1.08
A1 150.0
A2 120.0
A3 118.0
A4 118.5
A5 118.0
A6 118.5
D1 175.0
D2 175.0
D3 -6.0
D4 95.0
D5 -96.0
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq

60
contrib/baker_ts/rot_butadiene.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 11.
#
start ts_example_11
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
C1
C2 1 L1
C3 1 L2 2 A1
C4 2 L2 1 A1 3 D1
H5 1 L3 2 A2 4 D2
H6 2 L3 1 A2 3 D2
H7 3 L4 1 A3 2 D3
H8 3 L5 1 A4 2 D4
H9 4 L4 2 A3 1 D3
H10 4 L5 2 A4 1 D4
variables
L1 1.467
L2 1.320
L3 1.08
L4 1.081
L5 1.082
A1 124.0
A2 121.0
A3 119.0
A4 121.0
D1 160.0
D2 -20.0
D3 180.0
D4 0.0
end
end
basis
c library 3-21g
o library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 200
end
task scf freq
task scf saddle
task scf freq

75
contrib/baker_ts/silylene.nw Normal file
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#
# example from
#
# Jon Baker, Fora Chan,
# "The location of transition states:
# A comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates",
# J.Comp.Chem. 17 (1996) 888-904.
#
# Example 18.
#
start ts_example_18
memory total 80 mb
geometry autosym units angstrom noautoz print
zmatrix
C1
C2 1 L1
Si3 2 L2 1 A1
H4 1 L3 2 A2 3 D1
H5 1 L4 2 A3 3 D2
H6 1 L5 2 A4 3 D3
H7 2 L6 1 A5 3 D4
H8 2 L7 1 A6 3 D5
H9 3 L8 2 A7 1 D6
H10 3 L9 2 A8 1 D7
H11 3 L10 2 A9 1 D8
variables
L1 1.52
L2 2.30
L3 1.10
L4 1.09
L5 1.11
L6 1.09
L7 1.10
L8 1.48
L9 1.50
L10 1.48
A1 119.26
A2 114.17
A3 115.06
A4 108.63
A5 108.12
A6 108.93
A7 108.93
A8 41.00
A9 109.12
D1 -65.13
D2 62.27
D3 178.92
D4 121.91
D5 -122.55
D6 -55.52
D7 65.18
D8 -174.11
end
end
basis
c library 3-21g
si library 3-21g
h library 3-21g
end
scf
print low
end
driver
maxiter 50
end
task scf freq
task scf saddle
task scf freq