Denis results for furan
This commit is contained in:
2487
parent
69607b62d1
commit
2c7df8148f
@ -15201,3 +15201,48 @@
|
||||
78.89 % in 10916 seconds
|
||||
79.18 % in 10926 seconds
|
||||
79.47 % in 10936 seconds
|
||||
79.75 % in 10948 seconds
|
||||
80.04 % in 10966 seconds
|
||||
80.13 % in 10983 seconds
|
||||
80.23 % in 11008 seconds
|
||||
80.32 % in 11027 seconds
|
||||
80.42 % in 11041 seconds
|
||||
80.80 % in 11053 seconds
|
||||
81.09 % in 11063 seconds
|
||||
81.38 % in 11074 seconds
|
||||
81.66 % in 11086 seconds
|
||||
81.95 % in 11099 seconds
|
||||
82.14 % in 11126 seconds
|
||||
82.23 % in 11145 seconds
|
||||
82.33 % in 11164 seconds
|
||||
82.43 % in 11178 seconds
|
||||
82.81 % in 11190 seconds
|
||||
83.09 % in 11200 seconds
|
||||
83.38 % in 11212 seconds
|
||||
83.67 % in 11225 seconds
|
||||
83.95 % in 11238 seconds
|
||||
84.15 % in 11260 seconds
|
||||
84.24 % in 11282 seconds
|
||||
84.34 % in 11300 seconds
|
||||
84.62 % in 11310 seconds
|
||||
84.91 % in 11321 seconds
|
||||
85.20 % in 11333 seconds
|
||||
85.48 % in 11347 seconds
|
||||
85.58 % in 11365 seconds
|
||||
85.67 % in 11385 seconds
|
||||
85.77 % in 11405 seconds
|
||||
86.06 % in 11415 seconds
|
||||
86.34 % in 11425 seconds
|
||||
86.63 % in 11437 seconds
|
||||
86.91 % in 11451 seconds
|
||||
87.11 % in 11481 seconds
|
||||
87.20 % in 11504 seconds
|
||||
87.30 % in 11515 seconds
|
||||
87.58 % in 11525 seconds
|
||||
87.87 % in 11535 seconds
|
||||
88.16 % in 11546 seconds
|
||||
88.44 % in 11559 seconds
|
||||
88.63 % in 11586 seconds
|
||||
88.73 % in 11609 seconds
|
||||
88.83 % in 11628 seconds
|
||||
89.21 % in 11640 seconds
|
||||
|
||||
@ -219,3 +219,319 @@ H 1.000000 0.000000 1.308677 0.000000
|
||||
4 -217.2344841672 -0.3464947419 0.1336559630 0.1250000000 0
|
||||
5 -217.2896592658 -0.0551750986 0.0638718536 0.0625000000 1
|
||||
6 -217.3006920855 -0.0110328197 0.0351021211 0.0312500000 0
|
||||
7 -217.3035598382 -0.0028677528 0.0233673275 0.0156250000 1
|
||||
8 -217.3045653733 -0.0010055351 0.0151925076 0.0078125000 0
|
||||
9 -217.3049801578 -0.0004147845 0.0105695101 0.0039062500 1
|
||||
10 -217.3051713412 -0.0001911834 0.0072567899 0.0019531250 0
|
||||
11 -217.3052615703 -0.0000902290 0.0050912083 0.0009765625 1
|
||||
12 -217.3053055253 -0.0000439550 0.0035533942 0.0004882812 0
|
||||
13 -217.3053269403 -0.0000214150 0.0024957745 0.0002441406 1
|
||||
14 -217.3053374874 -0.0000105471 0.0017499893 0.0001220703 0
|
||||
15 -217.3053426698 -0.0000051825 0.0012292137 0.0000610352 1
|
||||
16 -217.3053472670 -0.0000045972 0.0003657595 0.0000305176 2
|
||||
17 -217.3053255834 0.0000216837 0.0027061537 0.0000610352 0
|
||||
18 -217.3053368181 -0.0000112348 0.0018068826 0.0000305176 1
|
||||
19 -217.3053423369 -0.0000055188 0.0012684583 0.0000152588 0
|
||||
20 -217.3053450623 -0.0000027254 0.0008912527 0.0000076294 1
|
||||
21 -217.3053464054 -0.0000013431 0.0006258960 0.0000038147 0
|
||||
22 -217.3053470684 -0.0000006630 0.0004396385 0.0000019073 1
|
||||
23 -217.3053473953 -0.0000003269 0.0003087817 0.0000009537 0
|
||||
24 -217.3053475566 -0.0000001613 0.0002168830 0.0000004768 1
|
||||
25 -217.3053476362 -0.0000000796 0.0001523324 0.0000002384 0
|
||||
26 -217.3053476755 -0.0000000393 0.0001069949 0.0000001192 1
|
||||
27 -217.3053476948 -0.0000000194 0.0000751505 0.0000000596 0
|
||||
28 -217.3053477044 -0.0000000096 0.0000527840 0.0000000298 1
|
||||
29 -217.3053477091 -0.0000000047 0.0000370742 0.0000000149 0
|
||||
30 -217.3053477114 -0.0000000023 0.0000260401 0.0000000075 1
|
||||
31 -217.3053477135 -0.0000000021 0.0000077503 0.0000000037 2
|
||||
32 -217.3053477136 -0.0000000001 0.0000054436 0.0000000019 0
|
||||
33 -217.3053477136 -0.0000000001 0.0000038235 0.0000000009 1
|
||||
==== ================ ================ ================ ================
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 5.451611 GB ] [ VIRT MEM : 11.722370 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 247.601925 s ] [ CPU TIME: 16705.851679 s ] <<<<< ..
|
||||
|
||||
MOs are now **Canonical**
|
||||
|
||||
Eigenvalues
|
||||
-----------
|
||||
|
||||
======== ================
|
||||
1 -11.3053198787
|
||||
2 -11.2339149902
|
||||
3 -11.2339149836
|
||||
4 -11.0907136544
|
||||
5 -11.0907136523
|
||||
6 -11.0187112723
|
||||
7 -1.8180758615
|
||||
8 -1.2586120632
|
||||
9 -1.1833552884
|
||||
10 -1.1833552876
|
||||
11 -1.1489364865
|
||||
12 -0.9876494664
|
||||
13 -0.9876494626
|
||||
14 -0.9065905699
|
||||
15 -0.5647909124
|
||||
16 -0.5647909072
|
||||
17 -0.5638476740
|
||||
18 -0.5638476661
|
||||
19 -0.4963339905
|
||||
20 -0.2972903656
|
||||
21 -0.2972903546
|
||||
22 0.1331956910
|
||||
23 0.1485391023
|
||||
24 0.1485391025
|
||||
25 0.2037722460
|
||||
26 0.2037722463
|
||||
27 0.2481380928
|
||||
28 0.2775924992
|
||||
29 0.2997177977
|
||||
30 0.3592156870
|
||||
31 0.3592156870
|
||||
32 0.3610618736
|
||||
33 0.3610618746
|
||||
34 0.4182240674
|
||||
35 0.4707871592
|
||||
36 0.4707871611
|
||||
37 0.5003527059
|
||||
38 0.5003527100
|
||||
39 0.5331316803
|
||||
40 0.5389754161
|
||||
41 0.5389754163
|
||||
42 0.5925344431
|
||||
43 0.6108495545
|
||||
44 0.6262593959
|
||||
45 0.6262593965
|
||||
46 0.6475109663
|
||||
47 0.6475109697
|
||||
48 0.7080618479
|
||||
49 0.7080618517
|
||||
50 0.7430661810
|
||||
51 0.7430661937
|
||||
52 0.7894614141
|
||||
53 0.8065782111
|
||||
54 0.8540228235
|
||||
55 0.9719066095
|
||||
56 1.0694812295
|
||||
57 1.0971492449
|
||||
58 1.0971492456
|
||||
59 1.1093996732
|
||||
60 1.1764253269
|
||||
61 1.1764253318
|
||||
62 1.1966883823
|
||||
63 1.1966883841
|
||||
64 1.2165565288
|
||||
65 1.2452761092
|
||||
66 1.2542690550
|
||||
67 1.3645513191
|
||||
68 1.3645513196
|
||||
69 1.3851496835
|
||||
70 1.3851496886
|
||||
71 1.4108681007
|
||||
72 1.4108681030
|
||||
73 1.4267346586
|
||||
74 1.4267346608
|
||||
75 1.4296834898
|
||||
76 1.4296834919
|
||||
77 1.5206803475
|
||||
78 1.5206803483
|
||||
79 1.5630218978
|
||||
80 1.5676256027
|
||||
81 1.5676256090
|
||||
82 1.5940350878
|
||||
83 1.5940350891
|
||||
84 1.6648783935
|
||||
85 1.7029434314
|
||||
86 1.8191190256
|
||||
87 1.8191190330
|
||||
88 1.8371286130
|
||||
89 1.8457833415
|
||||
90 1.8977446759
|
||||
91 1.8977446775
|
||||
92 1.9301777892
|
||||
93 1.9797069326
|
||||
94 1.9810126034
|
||||
95 2.1285209108
|
||||
96 2.1285209118
|
||||
97 2.1397862543
|
||||
98 2.1640109814
|
||||
99 2.1640109833
|
||||
100 2.1782768330
|
||||
101 2.1782768362
|
||||
102 2.2595718208
|
||||
103 2.2778259151
|
||||
104 2.3303496294
|
||||
105 2.3303496328
|
||||
106 2.3340559938
|
||||
107 2.3867230739
|
||||
108 2.4343719967
|
||||
109 2.4343720071
|
||||
110 2.4851882059
|
||||
111 2.5030853689
|
||||
112 2.5030853726
|
||||
113 2.5393319913
|
||||
114 2.6107882149
|
||||
115 2.6107882156
|
||||
116 2.6249760556
|
||||
117 2.7066748905
|
||||
118 2.7066748923
|
||||
119 2.7610520954
|
||||
120 2.8672902688
|
||||
121 2.9162989338
|
||||
122 2.9162989404
|
||||
123 2.9334365463
|
||||
124 2.9334365493
|
||||
125 2.9870929483
|
||||
126 3.0888490928
|
||||
127 3.0888490930
|
||||
128 3.1098817129
|
||||
129 3.1098817156
|
||||
130 3.1370103136
|
||||
131 3.1370103140
|
||||
132 3.1664827362
|
||||
133 3.1664827379
|
||||
134 3.2106568138
|
||||
135 3.2154737788
|
||||
136 3.4290405593
|
||||
137 3.6491397159
|
||||
138 3.6491397171
|
||||
139 3.6560561270
|
||||
140 3.6570744115
|
||||
141 3.6600377317
|
||||
142 3.6600377396
|
||||
143 3.6838330790
|
||||
144 3.6838330810
|
||||
145 3.6863937190
|
||||
146 3.6863937266
|
||||
147 3.8089144618
|
||||
148 3.8761701507
|
||||
149 4.0495966274
|
||||
150 4.0495966318
|
||||
151 4.1049246696
|
||||
152 4.1142437822
|
||||
153 4.1142437852
|
||||
154 4.1359905412
|
||||
155 4.2107838331
|
||||
156 4.2107838370
|
||||
157 4.2340341178
|
||||
158 4.3097992602
|
||||
159 4.3097992635
|
||||
160 4.3315467236
|
||||
161 4.3315467295
|
||||
162 4.6043944280
|
||||
163 4.6044758558
|
||||
164 4.6044758565
|
||||
165 4.7295394999
|
||||
166 4.7295395029
|
||||
167 4.7304687290
|
||||
168 4.9200494897
|
||||
169 5.0037563245
|
||||
170 5.0172876136
|
||||
171 5.0172876274
|
||||
172 5.0783275583
|
||||
173 5.2942913127
|
||||
174 5.2942913162
|
||||
175 5.2966369038
|
||||
176 5.2966369049
|
||||
177 5.2990824120
|
||||
178 5.2990824167
|
||||
179 5.3012914715
|
||||
180 5.3485710510
|
||||
181 5.3751462132
|
||||
182 5.3751462138
|
||||
183 5.4621575119
|
||||
184 5.5271781874
|
||||
185 5.6281054656
|
||||
186 5.6281054679
|
||||
187 5.6729442894
|
||||
188 5.7384297098
|
||||
189 5.7394992313
|
||||
190 5.7396508586
|
||||
191 5.7396508640
|
||||
192 5.7976355437
|
||||
193 5.7976355487
|
||||
194 5.9219440463
|
||||
195 5.9219440613
|
||||
196 5.9629219841
|
||||
197 5.9629219865
|
||||
198 5.9805257977
|
||||
199 6.0432400266
|
||||
200 6.0432400350
|
||||
201 6.0783372622
|
||||
202 6.2675703741
|
||||
203 6.2675703764
|
||||
204 6.3452628102
|
||||
205 6.3452628107
|
||||
206 6.3826045772
|
||||
207 6.4878260781
|
||||
208 6.5621024855
|
||||
209 6.6766369833
|
||||
210 6.6766369836
|
||||
211 6.7378763455
|
||||
212 6.7389831799
|
||||
213 6.7389831807
|
||||
214 6.8932732178
|
||||
215 6.8932732628
|
||||
216 7.0046331300
|
||||
217 7.0874026580
|
||||
218 7.0874026593
|
||||
219 7.1144225908
|
||||
220 7.1144226018
|
||||
221 7.3365981076
|
||||
222 7.3365981282
|
||||
223 7.4694962441
|
||||
224 7.4694962451
|
||||
225 7.5318260201
|
||||
226 7.5591228066
|
||||
227 7.6483415991
|
||||
228 7.6483416010
|
||||
229 7.7435688928
|
||||
230 7.8505248193
|
||||
231 7.9483021089
|
||||
232 7.9483021187
|
||||
233 8.1418644097
|
||||
234 8.4037355295
|
||||
235 8.4735121088
|
||||
236 8.4735121439
|
||||
237 8.5001558668
|
||||
238 8.5001558743
|
||||
239 8.8022123767
|
||||
240 9.2917033921
|
||||
241 9.4178970944
|
||||
242 9.6877271877
|
||||
243 9.6877272185
|
||||
244 10.6085861874
|
||||
245 10.6493449844
|
||||
246 10.6493450175
|
||||
247 10.7960672553
|
||||
248 10.7960672990
|
||||
249 11.2498865765
|
||||
250 11.5168351385
|
||||
251 12.0409173372
|
||||
252 12.0409173775
|
||||
253 12.2813525253
|
||||
254 12.2813525411
|
||||
255 12.7777989582
|
||||
256 13.2824316998
|
||||
257 13.2824317023
|
||||
258 15.9462505622
|
||||
259 23.0513223976
|
||||
260 27.2134501832
|
||||
261 27.2134502652
|
||||
262 29.9493135496
|
||||
263 29.9493135994
|
||||
264 32.1193355658
|
||||
======== ================
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 5.452217 GB ] [ VIRT MEM : 11.725304 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 247.630551 s ] [ CPU TIME: 16707.879425 s ] <<<<< ..
|
||||
|
||||
* SCF energy -217.3053477136402
|
||||
|
||||
.. >>>>> [ RES MEM : 5.451694 GB ] [ VIRT MEM : 11.722370 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 248.178698 s ] [ CPU TIME: 16735.960522 s ] <<<<< ..
|
||||
|
||||
Wall time: 0:04:11
|
||||
|
||||
|
||||
@ -267,4 +267,48 @@
|
||||
86.19 % in 104 seconds
|
||||
90.93 % in 114 seconds
|
||||
96.81 % in 124 seconds
|
||||
|
||||
+ unset COMMAND
|
||||
+ qp set_frozen_core
|
||||
+ case $1 in
|
||||
+ which qp_set_frozen_core
|
||||
+ [[ 0 -eq 0 ]]
|
||||
+ COMMAND='qp_$@'
|
||||
+ eval 'qp_$@' benzene
|
||||
++ qp_set_frozen_core benzene
|
||||
+ unset COMMAND
|
||||
+ qp run fci
|
||||
+ case $1 in
|
||||
+ which qp_run
|
||||
+ [[ 0 -eq 0 ]]
|
||||
+ COMMAND='qp_$@'
|
||||
+ eval 'qp_$@' benzene
|
||||
++ qp_run fci benzene
|
||||
0.00 % in 3 seconds
|
||||
22.31 % in 13 seconds
|
||||
33.29 % in 23 seconds
|
||||
39.47 % in 33 seconds
|
||||
47.32 % in 43 seconds
|
||||
54.56 % in 53 seconds
|
||||
61.50 % in 63 seconds
|
||||
68.08 % in 73 seconds
|
||||
74.09 % in 83 seconds
|
||||
80.01 % in 93 seconds
|
||||
85.71 % in 103 seconds
|
||||
90.62 % in 113 seconds
|
||||
96.43 % in 123 seconds
|
||||
50.00 % in 20 seconds
|
||||
16.67 % in 10 seconds
|
||||
9.09 % in 10 seconds
|
||||
4.76 % in 10 seconds
|
||||
2.44 % in 11 seconds
|
||||
1.23 % in 15 seconds
|
||||
88.89 % in 28 seconds
|
||||
0.62 % in 16 seconds
|
||||
44.10 % in 26 seconds
|
||||
56.52 % in 36 seconds
|
||||
89.44 % in 46 seconds
|
||||
0.31 % in 16 seconds
|
||||
20.56 % in 26 seconds
|
||||
26.17 % in 36 seconds
|
||||
42.68 % in 46 seconds
|
||||
52.65 % in 56 seconds
|
||||
|
||||
26
furan/cc-pvdz/FromDenis.txt
Normal file
26
furan/cc-pvdz/FromDenis.txt
Normal file
@ -0,0 +1,26 @@
|
||||
Cfour
|
||||
HF -228.643312572484575
|
||||
MP2 -229.350762946309 -0.707450373824
|
||||
CCSD -229.378285257894248 -0.734972685409664
|
||||
CC3 -229.409042621239877 -0.765730048755297
|
||||
CCSDT -229.407644692870491 -0.764332120385917
|
||||
CC4 -229.410178829371802 -0.766866256888079
|
||||
CCSDTQ -229.409966781261375 -0.76665420877679
|
||||
|
||||
Dalton
|
||||
HF -228.643312572485
|
||||
MP2 -229.3507629658025451 -0.7074503933
|
||||
CC2 -229.360495928343 -0.7171833559
|
||||
CCSD -229.3782852538 -0.7349726813
|
||||
CC3 -229.4090426487 -0.7657300762
|
||||
|
||||
MRCC
|
||||
HF -228.6433125723933699
|
||||
MP2 -229.350762954683 -0.7074503823
|
||||
CCSD -229.37828519649 -0.734972624097
|
||||
CC3 -229.409042619076 -0.7657300467
|
||||
CCSDT -229.407644699645 -0.7643321273
|
||||
CC4 -229.410178825868 -0.7668662535
|
||||
|
||||
CISD -229.260645347830 -0.6173327754
|
||||
CISDT -229.27741998 -0.6341074076
|
||||
@ -3958,3 +3958,4 @@ Iter Energy S^2 Residual
|
||||
16 -229.5932552748 0.907E-03 1.0681087538 0.0202825674 16398.0504
|
||||
17 -229.5933701218 0.859E-03 1.0685464998 0.0203076626 17074.8122
|
||||
18 -229.5934507303 0.815E-03 1.0705627465 0.0202892486 17746.4396
|
||||
19 -229.5932840914 0.788E-03 1.0695374897 0.0202640200 18712.6468
|
||||
|
||||
@ -17486,3 +17486,65 @@
|
||||
1.97 % in 18101 seconds
|
||||
1.97 % in 18111 seconds
|
||||
1.97 % in 18121 seconds
|
||||
1.97 % in 18133 seconds
|
||||
1.97 % in 18143 seconds
|
||||
1.98 % in 18156 seconds
|
||||
1.98 % in 18185 seconds
|
||||
1.98 % in 18212 seconds
|
||||
1.98 % in 18222 seconds
|
||||
1.98 % in 18234 seconds
|
||||
1.98 % in 18245 seconds
|
||||
1.98 % in 18256 seconds
|
||||
1.98 % in 18268 seconds
|
||||
1.98 % in 18279 seconds
|
||||
1.98 % in 18293 seconds
|
||||
1.98 % in 18303 seconds
|
||||
1.98 % in 18314 seconds
|
||||
1.98 % in 18324 seconds
|
||||
1.98 % in 18334 seconds
|
||||
1.98 % in 18344 seconds
|
||||
1.98 % in 18354 seconds
|
||||
1.99 % in 18364 seconds
|
||||
1.99 % in 18374 seconds
|
||||
1.99 % in 18386 seconds
|
||||
1.99 % in 18396 seconds
|
||||
1.99 % in 18406 seconds
|
||||
1.99 % in 18416 seconds
|
||||
1.99 % in 18426 seconds
|
||||
1.99 % in 18437 seconds
|
||||
1.99 % in 18447 seconds
|
||||
1.99 % in 18457 seconds
|
||||
2.00 % in 18468 seconds
|
||||
2.00 % in 18478 seconds
|
||||
2.00 % in 18488 seconds
|
||||
2.00 % in 18498 seconds
|
||||
2.00 % in 18510 seconds
|
||||
2.00 % in 18520 seconds
|
||||
2.00 % in 18530 seconds
|
||||
2.00 % in 18540 seconds
|
||||
2.01 % in 18550 seconds
|
||||
2.01 % in 18563 seconds
|
||||
2.01 % in 18573 seconds
|
||||
2.01 % in 18585 seconds
|
||||
2.01 % in 18595 seconds
|
||||
2.01 % in 18605 seconds
|
||||
2.01 % in 18615 seconds
|
||||
2.02 % in 18625 seconds
|
||||
2.02 % in 18635 seconds
|
||||
2.02 % in 18645 seconds
|
||||
2.02 % in 18655 seconds
|
||||
2.02 % in 18665 seconds
|
||||
2.02 % in 18675 seconds
|
||||
2.03 % in 18686 seconds
|
||||
2.03 % in 18697 seconds
|
||||
2.03 % in 18709 seconds
|
||||
2.03 % in 18719 seconds
|
||||
2.03 % in 18729 seconds
|
||||
2.04 % in 18742 seconds
|
||||
2.04 % in 18752 seconds
|
||||
2.04 % in 18762 seconds
|
||||
2.04 % in 18772 seconds
|
||||
2.04 % in 18782 seconds
|
||||
2.04 % in 18792 seconds
|
||||
2.05 % in 18802 seconds
|
||||
2.05 % in 18813 seconds
|
||||
|
||||
Loading…
Reference in New Issue
Block a user