File: cc-pV(T+d)Z

package info (click to toggle)
ergo 3.5-1
  • links: PTS, VCS
  • area: main
  • in suites: buster, stretch
  • size: 17,044 kB
  • ctags: 6,813
  • sloc: cpp: 91,488; ansic: 15,728; sh: 6,416; makefile: 1,287; yacc: 123; lex: 108
file content (242 lines) | stat: -rw-r--r-- 13,179 bytes parent folder | download | duplicates (3)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
$ Basis = cc-pV(T+d)Z                                                            
$
$Elements supported
$ Al Si P S Cl Ar
$
$ REFERENCES
$Elements                             References
$--------                             ----------
$Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, 
$         J. Chem. Phys. 114, 9244 (2001)
$
$*******************************************************************************
a 13
$ ALUMINUM     (15s,9p,3d,1f) -> [5s,4p,3d,1f]                                  
$ S-TYPE FUNCTIONS
   15    5    0
   205500.00000  0.00006788 -0.00001764  0.00000407  0.00000000  0.00000000
    30780.00000  0.00052715 -0.00013720  0.00003166  0.00000000  0.00000000
  7006.00000000  0.00276203 -0.00071891  0.00016612  0.00000000  0.00000000
  1985.00000000  0.01147280 -0.00301146  0.00069499  0.00000000  0.00000000
   649.10000000  0.03981880 -0.01060140  0.00245511  0.00000000  0.00000000
   235.00000000  0.11504000 -0.03213450  0.00744598  0.00000000  0.00000000
    91.62000000  0.26088700 -0.08031560  0.01882530  0.00000000  0.00000000
    37.67000000  0.39638600 -0.15679400  0.03727720  0.00000000  0.00000000
    15.91000000  0.28459700 -0.16837600  0.04194960  0.00000000  0.00000000
     5.85000000  0.04445830  0.12687900 -0.03543750  0.00000000  0.00000000
     2.54200000 -0.00489838  0.56149400 -0.17513200  0.00000000  0.00000000
     1.05700000  0.00261253  0.43661300 -0.27620300  0.00000000  0.00000000
     0.29310000 -0.00108915  0.03572930  0.10872900  1.00000000  0.00000000
     0.14550000  0.00072207 -0.01145630  0.65280900  0.00000000  0.00000000
     0.05650000 -0.00017849  0.00220201  0.39458700  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    9    4    0
   444.40000000  0.00162786 -0.00028634  0.00000000  0.00000000
   105.10000000  0.01306870 -0.00242308  0.00000000  0.00000000
    33.47000000  0.06123410 -0.01086580  0.00000000  0.00000000
    12.33000000  0.18787000 -0.03643070  0.00000000  0.00000000
     4.86900000  0.36045200 -0.06410740  0.00000000  0.00000000
     1.96100000  0.40845400 -0.09722390  0.00000000  0.00000000
     0.78340000  0.18864000  0.01474370  1.00000000  0.00000000
     0.18880000  0.00976514  0.50344800  0.00000000  0.00000000
     0.05557000 -0.00115057  0.59798400  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    3    3    0
     1.57000000  1.00000000  0.00000000  0.00000000
     0.33300000  0.00000000  1.00000000  0.00000000
     0.11100000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    1    1    0
     0.24400000  1.00000000
a 14
$ SILICON      (15s,9p,3d,1f) -> [5s,4p,3d,1f]                                  
$ S-TYPE FUNCTIONS
   15    5    0
   254900.00000  0.00006251 -0.00001664  0.00000426  0.00000000  0.00000000
    38190.00000  0.00048555 -0.00012931  0.00003311  0.00000000  0.00000000
  8690.00000000  0.00254516 -0.00067883  0.00017401  0.00000000  0.00000000
  2462.00000000  0.01058660 -0.00284117  0.00072757  0.00000000  0.00000000
   804.80000000  0.03687870 -0.01005510  0.00258333  0.00000000  0.00000000
   291.30000000  0.10747900 -0.03057740  0.00786354  0.00000000  0.00000000
   113.60000000  0.24793600 -0.07772560  0.02021550  0.00000000  0.00000000
    46.75000000  0.39092700 -0.15423600  0.04073200  0.00000000  0.00000000
    19.82000000  0.30202600 -0.18036800  0.04993580  0.00000000  0.00000000
     7.70800000  0.05592360  0.07982180 -0.02493960  0.00000000  0.00000000
     3.34000000 -0.00402406  0.54744100 -0.19035000  0.00000000  0.00000000
     1.40200000  0.00258030  0.48011900 -0.31835000  0.00000000  0.00000000
     0.43870000 -0.00103821  0.04748460  0.09480360  1.00000000  0.00000000
     0.20700000  0.00060793 -0.01069960  0.68118000  0.00000000  0.00000000
     0.07944000 -0.00015402  0.00219871  0.39567200  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    9    4    0
   481.50000000  0.00192045 -0.00040522  0.00000000  0.00000000
   113.90000000  0.01535520 -0.00335896  0.00000000  0.00000000
    36.23000000  0.07139910 -0.01528600  0.00000000  0.00000000
    13.34000000  0.21305200 -0.04892180  0.00000000  0.00000000
     5.25200000  0.39035400 -0.08550080  0.00000000  0.00000000
     2.12000000  0.39372100 -0.11213700  0.00000000  0.00000000
     0.85610000  0.13256500  0.06182740  1.00000000  0.00000000
     0.25280000  0.00395630  0.55191900  0.00000000  0.00000000
     0.07889000  0.00033162  0.52349200  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    3    3    0
     2.30300000  1.00000000  0.00000000  0.00000000
     0.47600000  0.00000000  1.00000000  0.00000000
     0.16000000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    1    1    0
     0.33600000  1.00000000
a 15
$ PHOSPHORUS   (15s,9p,3d,1f) -> [5s,4p,3d,1f]                                  
$ S-TYPE FUNCTIONS
   15    5    0
   312400.00000  0.00005770 -0.00001567  0.00000431  0.00000000  0.00000000
    46800.00000  0.00044830 -0.00012172  0.00003342  0.00000000  0.00000000
    10650.00000  0.00234939 -0.00063967  0.00017589  0.00000000  0.00000000
  3018.00000000  0.00978265 -0.00267426  0.00073434  0.00000000  0.00000000
   986.80000000  0.03414670 -0.00949831  0.00261775  0.00000000  0.00000000
   357.40000000  0.10020400 -0.02893490  0.00797852  0.00000000  0.00000000
   139.60000000  0.23437200 -0.07451210  0.02079400  0.00000000  0.00000000
    57.63000000  0.38243400 -0.14993800  0.04244460  0.00000000  0.00000000
    24.60000000  0.31808800 -0.18946700  0.05634360  0.00000000  0.00000000
    10.12000000  0.07077880  0.03632700 -0.01273580  0.00000000  0.00000000
     4.28300000 -0.00181799  0.52881600 -0.19649500  0.00000000  0.00000000
     1.80500000  0.00216180  0.51911500 -0.35355500  0.00000000  0.00000000
     0.61580000 -0.00083474  0.06055470  0.07414070  1.00000000  0.00000000
     0.27820000  0.00043230 -0.00925695  0.70091200  0.00000000  0.00000000
     0.10550000 -0.00011425  0.00210372  0.40473900  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    9    4    0
   504.90000000  0.00233728 -0.00055524  0.00000000  0.00000000
   119.40000000  0.01854100 -0.00445913  0.00000000  0.00000000
    37.96000000  0.08496930 -0.02063500  0.00000000  0.00000000
    13.95000000  0.24461500 -0.06176940  0.00000000  0.00000000
     5.45700000  0.42276600 -0.10892400  0.00000000  0.00000000
     2.17700000  0.36843900 -0.10559900  0.00000000  0.00000000
     0.80100000  0.07727340  0.15348300  1.00000000  0.00000000
     0.28770000 -0.00379005  0.57698100  0.00000000  0.00000000
     0.09714000  0.00159939  0.42243900  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    3    3    0
     3.12000000  1.00000000  0.00000000  0.00000000
     0.64800000  0.00000000  1.00000000  0.00000000
     0.21800000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    1    1    0
     0.45200000  1.00000000
a 16
$ SULFUR       (15s,9p,3d,1f) -> [5s,4p,3d,1f]                                  
$ S-TYPE FUNCTIONS
   15    5    0
   374100.00000  0.00005421 -0.00001498  0.00000435  0.00000000  0.00000000
    56050.00000  0.00042085 -0.00011620  0.00003371  0.00000000  0.00000000
    12760.00000  0.00220698 -0.00061158  0.00017767  0.00000000  0.00000000
  3615.00000000  0.00919258 -0.00255370  0.00074112  0.00000000  0.00000000
  1183.00000000  0.03211230 -0.00908708  0.00264591  0.00000000  0.00000000
   428.80000000  0.09466830 -0.02770450  0.00807487  0.00000000  0.00000000
   167.80000000  0.22363000 -0.07200200  0.02122760  0.00000000  0.00000000
    69.47000000  0.37439300 -0.14643900  0.04383230  0.00000000  0.00000000
    29.84000000  0.32910800 -0.19515000  0.06127160  0.00000000  0.00000000
    12.72000000  0.08470380  0.00819193 -0.00361510  0.00000000  0.00000000
     5.24400000  0.00044085  0.51660100 -0.20451000  0.00000000  0.00000000
     2.21900000  0.00164827  0.54217800 -0.38187100  0.00000000  0.00000000
     0.77670000 -0.00062233  0.06884300  0.08268440  1.00000000  0.00000000
     0.34900000  0.00030131 -0.00918072  0.71414700  0.00000000  0.00000000
     0.13220000 -0.00008413  0.00226832  0.39379100  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    9    4    0
   574.40000000  0.00242264 -0.00062010  0.00000000  0.00000000
   135.80000000  0.01927960 -0.00493882  0.00000000  0.00000000
    43.19000000  0.08854010 -0.02326470  0.00000000  0.00000000
    15.87000000  0.25465400 -0.06851950  0.00000000  0.00000000
     6.20800000  0.43398400 -0.12389600  0.00000000  0.00000000
     2.48300000  0.35495300 -0.09694990  0.00000000  0.00000000
     0.86880000  0.06189410  0.22821500  1.00000000  0.00000000
     0.32290000 -0.00502977  0.56939400  0.00000000  0.00000000
     0.10980000  0.00209813  0.36630200  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    3    3    0
     3.75600000  1.00000000  0.00000000  0.00000000
     0.81200000  0.00000000  1.00000000  0.00000000
     0.27300000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    1    1    0
     0.55700000  1.00000000
a 17
$ CHLORINE     (15s,9p,3d,1f) -> [5s,4p,3d,1f]                                  
$ S-TYPE FUNCTIONS
   15    5    0
   456100.00000  0.00004930 -0.00001383  0.00000419  0.00000000  0.00000000
    68330.00000  0.00038303 -0.00010728  0.00003244  0.00000000  0.00000000
    15550.00000  0.00200854 -0.00056508  0.00017111  0.00000000  0.00000000
  4405.00000000  0.00838558 -0.00236135  0.00071418  0.00000000  0.00000000
  1439.00000000  0.02947030 -0.00845886  0.00256705  0.00000000  0.00000000
   520.40000000  0.08783250 -0.02596380  0.00788552  0.00000000  0.00000000
   203.10000000  0.21147300 -0.06863620  0.02108670  0.00000000  0.00000000
    83.96000000  0.36536400 -0.14187400  0.04422640  0.00000000  0.00000000
    36.20000000  0.34088400 -0.19931900  0.06516700  0.00000000  0.00000000
    15.83000000  0.10213300 -0.01956620  0.00603012  0.00000000  0.00000000
     6.33400000  0.00311675  0.49974100 -0.20649500  0.00000000  0.00000000
     2.69400000  0.00105751  0.56373600 -0.40587100  0.00000000  0.00000000
     0.97680000 -0.00037800  0.07903250  0.07595580  1.00000000  0.00000000
     0.43130000  0.00015614 -0.00835091  0.72566100  0.00000000  0.00000000
     0.16250000 -0.00005141  0.00232456  0.39442300  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    9    4    0
   663.30000000  0.00240448 -0.00065215  0.00000000  0.00000000
   156.80000000  0.01921480 -0.00519445  0.00000000  0.00000000
    49.98000000  0.08850970 -0.02469380  0.00000000  0.00000000
    18.42000000  0.25602000 -0.07281670  0.00000000  0.00000000
     7.24000000  0.43692700 -0.13403000  0.00000000  0.00000000
     2.92200000  0.35033400 -0.09477420  0.00000000  0.00000000
     1.02200000  0.05854950  0.26228900  1.00000000  0.00000000
     0.38180000 -0.00458423  0.56466700  0.00000000  0.00000000
     0.13010000  0.00226970  0.34125000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    3    3    0
     4.61000000  1.00000000  0.00000000  0.00000000
     1.01100000  0.00000000  1.00000000  0.00000000
     0.33900000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    1    1    0
     0.70600000  1.00000000
a 18
$ ARGON        (15s,9p,3d,1f) -> [5s,4p,3d,1f]                                  
$ S-TYPE FUNCTIONS
   15    5    0
   545000.00000  0.00004558 -0.00001296  0.00000405  0.00000000  0.00000000
    81640.00000  0.00035411 -0.00010043  0.00003137  0.00000000  0.00000000
    18580.00000  0.00185797 -0.00052958  0.00016565  0.00000000  0.00000000
  5261.00000000  0.00776851 -0.00221396  0.00069166  0.00000000  0.00000000
  1717.00000000  0.02742320 -0.00796845  0.00249790  0.00000000  0.00000000
   619.90000000  0.08238360 -0.02458030  0.00771074  0.00000000  0.00000000
   241.60000000  0.20123000 -0.06577980  0.02087140  0.00000000  0.00000000
    99.79000000  0.35678100 -0.13794200  0.04439650  0.00000000  0.00000000
    43.15000000  0.34956300 -0.20163000  0.06802240  0.00000000  0.00000000
    19.14000000  0.11826600 -0.04128340  0.01413500  0.00000000  0.00000000
     7.48800000  0.00560190  0.48468000 -0.20748900  0.00000000  0.00000000
     3.20500000  0.00048347  0.57922400 -0.42504500  0.00000000  0.00000000
     1.19600000 -0.00014809  0.08790830  0.07048550  1.00000000  0.00000000
     0.52040000  0.00002920 -0.00727553  0.73362700  0.00000000  0.00000000
     0.19540000 -0.00002316  0.00232884  0.39600500  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    9    4    0
   761.80000000  0.00236976 -0.00066721  0.00000000  0.00000000
   180.20000000  0.01901990 -0.00532717  0.00000000  0.00000000
    57.50000000  0.08808070 -0.02554940  0.00000000  0.00000000
    21.24000000  0.25637700 -0.07571970  0.00000000  0.00000000
     8.38800000  0.43871100 -0.14113300  0.00000000  0.00000000
     3.41600000  0.34756900 -0.09327680  0.00000000  0.00000000
     1.20600000  0.05667400  0.28287200  1.00000000  0.00000000
     0.45230000 -0.00523882  0.56245000  0.00000000  0.00000000
     0.15450000  0.00164376  0.32505900  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    3    3    0
     5.55100000  1.00000000  0.00000000  0.00000000
     1.23500000  0.00000000  1.00000000  0.00000000
     0.41200000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    1    1    0
     0.89000000  1.00000000