source: ThirdParty/mpqc_open/src/lib/chemistry/qc/intv3/inttest.in

Candidate_v1.6.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 7.3 KB
Line 
1% Test -*- KeyVal -*- input for the integrals package.
2
3molecule = $:h2o
4basisset = $:currentbas
5
6ne2<Molecule>: (
7 { atoms geometry } = {
8 Ne [ 0.0 0.0 -1.0 ]
9 Ne [ 0.0 0.0 1.0 ]
10 }
11)
12
13h2o<Molecule>: (
14 symmetry=c1
15 { atoms geometry} = {
16 H [ 1.5 0.0 -0.3 ]
17 H [ -1.5 0.0 -0.3 ]
18 O [ 0.0 0.0 1.0 ]
19 }
20)
21
22h2odim<Molecule>: (
23 symmetry = C1
24 angstroms = yes
25 { atoms geometry } = {
26 O [ 0.0 0.0 0.0 ]
27 H [ 0.0 0.7 0.7 ]
28 H [ 0.0 -0.7 0.7 ]
29 O [ 10.0 0.0 0.0 ]
30 H [ 10.0 0.7 0.7 ]
31 H [ 10.0 -0.7 0.7 ]
32 }
33)
34
35heh<Molecule>: (
36 symmetry=c1
37 { atoms geometry} = {
38 He [ -1.0 0.0 0.0 ]
39 H [ 1.0 0.0 0.0 ]
40 }
41)
42
43h<Molecule>: (
44 { atoms geometry } = {
45 H [ 0.0 0.0 0.0 ]
46 }
47)
48
49longmol<Molecule>: (
50 symmetry = CS
51 %angstroms = yes
52 { atoms geometry } = {
53 %H [ -2.0 0.3 0.0 ]
54 %C [ -1.0 -0.3 0.0 ]
55 %H [ -1.0 -0.8 0.5 ]
56 %C [ 0.0 0.3 0.0 ]
57 %H [ 0.0 0.8 0.5 ]
58 %C [ 1.0 -0.3 0.0 ]
59 %H [ 1.0 -0.8 0.5 ]
60 %H [ 2.0 0.3 0.0 ]
61
62 C [ -2.42 -0.6670633120 0.0000000000]
63 H [ -2.42 -1.8695710249 1.6614398139]
64 H [ -2.42 -1.8695710249 -1.6614398139]
65 H [ -4.10 0.5277016964 -0.0000000000]
66
67 C [ 0.00 0.9521813537 -0.0000000000]
68 H [ 0.00 2.1740906572 1.6546551675]
69 H [ 0.00 2.1740906572 -1.6546551675]
70 C [ 2.42 -0.9521813537 -0.0000000000]
71 H [ 2.42 -2.1740906572 1.6546551675]
72 H [ 2.42 -2.1740906572 -1.6546551675]
73
74 C [ 4.82 0.9521813537 -0.0000000000]
75 H [ 4.82 2.1740906572 1.6546551675]
76 H [ 4.82 2.1740906572 -1.6546551675]
77 C [ 7.26 -0.9521813537 -0.0000000000]
78 H [ 7.26 -2.1740906572 1.6546551675]
79 H [ 7.26 -2.1740906572 -1.6546551675]
80
81 C [ 9.68 0.9521813537 -0.0000000000]
82 H [ 9.68 2.1740906572 1.6546551675]
83 H [ 9.68 2.1740906572 -1.6546551675]
84 C [ 12.10 -0.9521813537 -0.0000000000]
85 H [ 12.10 -2.1740906572 1.6546551675]
86 H [ 12.10 -2.1740906572 -1.6546551675]
87
88 C [ 14.52 0.9521813537 -0.0000000000]
89 H [ 14.52 2.1740906572 1.6546551675]
90 H [ 14.52 2.1740906572 -1.6546551675]
91 C [ 16.94 -0.9521813537 -0.0000000000]
92 H [ 16.94 -2.1740906572 1.6546551675]
93 H [ 16.94 -2.1740906572 -1.6546551675]
94
95 C [ 19.36 0.9521813537 -0.0000000000]
96 H [ 19.36 2.1740906572 1.6546551675]
97 H [ 19.36 2.1740906572 -1.6546551675]
98 C [ 21.78 -0.9521813537 -0.0000000000]
99 H [ 21.78 -2.1740906572 1.6546551675]
100 H [ 21.78 -2.1740906572 -1.6546551675]
101
102 %C [ 24.20 0.9521813537 -0.0000000000]
103 %H [ 24.20 2.1740906572 1.6546551675]
104 %H [ 24.20 2.1740906572 -1.6546551675]
105 %C [ 26.62 -0.9521813537 -0.0000000000]
106 %H [ 26.62 -2.1740906572 1.6546551675]
107 %H [ 26.62 -2.1740906572 -1.6546551675]
108
109 %C [ 29.04 0.9521813537 -0.0000000000]
110 %H [ 29.04 2.1740906572 1.6546551675]
111 %H [ 29.04 2.1740906572 -1.6546551675]
112 %C [ 31.46 -0.9521813537 -0.0000000000]
113 %H [ 31.46 -2.1740906572 1.6546551675]
114 %H [ 31.46 -2.1740906572 -1.6546551675]
115
116 %C [ 33.88 0.9521813537 -0.0000000000]
117 %H [ 33.88 2.1740906572 1.6546551675]
118 %H [ 33.88 2.1740906572 -1.6546551675]
119 %C [ 36.30 -0.9521813537 -0.0000000000]
120 %H [ 36.30 -2.1740906572 1.6546551675]
121 %H [ 36.30 -2.1740906572 -1.6546551675]
122
123 %C [ 4.84 -0.6670633120 0.0000000000]
124 %H [ 4.84 -1.8695710249 1.6614398139]
125 %H [ 4.84 -1.8695710249 -1.6614398139]
126 %H [ 6.52 0.5277016964 0.0000000000]
127 }
128)
129
130currentbas<GaussianBasisSet>: (
131 molecule = $:molecule
132 %name = "cc-pVTZ"
133 %name = "STO-3G"
134 %name = "6-31G*"
135 %name = "cc-pVDZ"
136 %name = "cc-pVTZ"
137 name = "cc-pVQZ"
138 puream = yes
139)
140
141631gs<GaussianBasisSet>: (
142 molecule = $:molecule
143 name = "6-31G*"
144 puream = yes
145)
146
147sto3g<GaussianBasisSet>: (
148 molecule = $:molecule
149 name = "STO-3G"
150 puream = yes
151)
152
153testbas2<GaussianBasisSet>: (
154 molecule = $:molecule
155 name = test2
156 puream = yes
157)
158
159testbas<GaussianBasisSet>: (
160 puream = yes
161 name = test
162 molecule = $:molecule
163)
164
165test: (
166 test_processor = 1
167 basis = $:basisset
168 storage = 10000000
169 store_integrals = no
170 print_centers = no
171 overlap = no
172 kinetic = no
173 hcore = no
174 nuclear = no
175 3 = no
176 bounds = no
177 4 = no
178 timestats = no
179 4der = no
180 print = no
181 printbounds = no
182 niter = 1
183 boundstats = yes
184 permute = no
185 unique = yes
186 %quartet = [0 0 0 1]
187 %storage = 10000
188 )
189
190% a few basis sets for convenience
191basis:(
192 hydrogen: sto3gd: [ get = sto3g ]
193
194 oxygen: sto3gd: [
195 (get = sto3g)
196 (get = dfunc)
197 %(get = ffunc)
198 ]
199
200 oxygen: dfunc: [
201 (type: [(am = d)]
202 { exp coef:0 } = {
203 1.0 1.0
204 }
205 )
206 ]
207
208 oxygen: ffunc: [
209 (type: [(am = f)]
210 { exp coef:0 } = {
211 3.0 1.0
212 }
213 )
214 ]
215
216 hydrogen: test: [
217 (type: [am = s]
218 { exp coef:0 } = {
219 1.0 1.0
220 }
221 )
222 (type: [am = p]
223 { exp coef:0 } = {
224 1.0 1.0
225 }
226 )
227 (type: [(am = d)]
228 { exp coef:0 } = {
229 1.0 1.0
230 }
231 )
232 (type: [(am = f)]
233 { exp coef:0 } = {
234 1.0 1.0
235 }
236 )
237 (type: [(am = g)]
238 { exp coef:0 } = {
239 1.0 1.0
240 }
241 )
242 %(type: [(am = h)]
243 % { exp coef:0 } = {
244 % 1.0 1.0
245 % }
246 % )
247 %(type: [(am = i)]
248 % { exp coef:0 } = {
249 % 1.0 1.0
250 % }
251 % )
252 ]
253 hydrogen: testd: [
254 (type: [(am = s)]
255 { exp coef:0 } = {
256 3.0 1.0
257 }
258 )
259 (type: [(am = p)]
260 { exp coef:0 } = {
261 1.0 1.0
262 }
263 )
264 (type: [(am = d puream = yes)]
265 { exp coef:0 } = {
266 1.0 1.0
267 }
268 )
269 ]
270 hydrogen: test2: [
271 (type: [(am = d)]
272 { exp coef:0 } = {
273 1.0 1.0
274 }
275 )
276 ]
277 helium: test2: [
278 (get = STO-3G)
279 ]
280)
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