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Mickaël Véril 2020-11-20 11:01:37 +01:00
parent a5fb4c651b
commit 4a287677e7
13 changed files with 17381 additions and 0 deletions
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5
cyclopentadiene/cc-pvdz/cyclopentadiene.localized.nofci.out
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@ -4481,3 +4481,8 @@ Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4296118344 0.003976 0.487E-03
2 -193.4335723434 0.004961 0.503E-04
3 -193.4336831524 0.005099 0.964E-05
4 -193.4336968084 0.005139 0.438E-06
5 -193.4336985644 0.005143 0.481E-07
6 -193.4336988472 0.005144 0.118E-07
7 -193.4336989128 0.005144 0.312E-08

3439
cyclopentadiene/cc-pvdz/slurm-498044.out
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File diff suppressed because it is too large Load Diff

108
imidazole/cc-pvdz/imidazole.localized.nofci.out
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@ -3360,3 +3360,111 @@ Iter Energy S^2 Residual
85 -225.5648805641 0.180E-03 0.5824659986 0.0092663935 874.2772
91 -225.5648793782 0.171E-03 0.5823544557 0.0092677648 876.3872
93 -225.5648268310 0.171E-03 0.5818749297 0.0092617509 906.9417
100 -225.5647929186 0.162E-03 0.5815463825 0.0092577889 926.8202
105 -225.5648002455 0.152E-03 0.5814711502 0.0092603987 941.1622
109 -225.5648117084 0.147E-03 0.5816273009 0.0092611496 950.0569
112 -225.5647782721 0.143E-03 0.5813339816 0.0092571220 954.5482
113 -225.5647940000 0.142E-03 0.5815339424 0.0092582676 974.7202
120 -225.5647600493 0.137E-03 0.5810854774 0.0092562505 1001.5317
123 -225.5647492021 0.134E-03 0.5810274679 0.0092544556 1003.9626
126 -225.5647377217 0.131E-03 0.5808866027 0.0092533437 1031.2987
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.782116 GB ] [ VIRT MEM : 38.738045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3595.377423 s ] [ CPU TIME: 208383.106814 s ] <<<<< ..
* Number of generators 1310600
.. >>>>> [ RES MEM : 15.782116 GB ] [ VIRT MEM : 38.738045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3595.380549 s ] [ CPU TIME: 208383.109874 s ] <<<<< ..
* Number of selectors 1310600
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9018165524387906
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.49249419
# PT2 -0.07220629 0.00012498
# rPT2 -0.07154451 0.00012383
#
# E+PT2 -225.56470048 0.00012498
# E+rPT2 -225.56403870 0.00012383
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.483956241211753E-003
E = -225.492494191594
Variance = 0.580488654357463
PT norm = 9.617621015236777E-002
PT2 = -7.220628654030448E-002
rPT2 = -7.154450959954080E-002
E+PT2 = -225.564700478134 +/- 1.249761995445133E-004
E+rPT2 = -225.564038701193 +/- 1.238307817288959E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.038361569216
Vee = 238.805949000261
Vecp = 0.000000000000000E+000
T = 225.235568656298
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0734 -225.60287288
-0.0765 -225.61500545
-0.0820 -225.61736023
-0.0908 -225.61815526
-0.1041 -225.61506569
-0.1231 -225.61118604
-0.1498 -225.60694977
=========== ===================
* Number of unique beta determinants 356727
* Number of unique alpha determinants 346611
.. >>>>> [ RES MEM : 15.421356 GB ] [ VIRT MEM : 38.658436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3701.347616 s ] [ CPU TIME: 215038.142519 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.530514001846313
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========

27
imidazole/cc-pvdz/slurm-500149.out
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@ -7553,3 +7553,30 @@ Virtual orbitals after localization : Average : 3.66094213049; Median : 2.92387
6.21 % in 899 seconds
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73.13 % in 81 seconds

967
pyrazine/cc-pvdz/slurm-493750.out
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@ -40521,3 +40521,970 @@
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2
pyrrole/cc-pvdz/pyrrole.nofci.out
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@ -4736,3 +4736,5 @@ Iter Energy S^2 Residual
5 -209.4721661663 0.009680 0.235E-06
6 -209.4721666723 0.009682 0.371E-07
7 -209.4721667892 0.009681 0.657E-08
8 -209.4721668111 0.009681 0.115E-08
9 -209.4721668145 0.009680 0.202E-09

3071
pyrrole/cc-pvdz/slurm-494951.out
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3006
tetrazine/cc-pvdz/slurm-496707.out
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19
tetrazine/cc-pvdz/tetrazine.nofci.out
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@ -4805,3 +4805,22 @@ Extrapolated energies
* Number of unique beta determinants 5136993
* Number of unique alpha determinants 5227036
.. >>>>> [ RES MEM : 45.002499 GB ] [ VIRT MEM : 58.799587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 240010.537172 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83864684
* Number of threads for diagonalization 72
* Memory(Gb) 126.6632247455418
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.4039972836 0.011902 0.167E-02
2 -295.4126822156 0.014267 0.169E-03

2837
thiophene/cc-pvdz/slurm-496706.out
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2
thiophene/cc-pvdz/thiophene.nofci.out
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@ -4825,3 +4825,5 @@ Davidson Diagonalization
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9285033167 0.010324 0.151E-02
2 -551.9347443222 0.012012 0.138E-03
3 -551.9349137271 0.012083 0.234E-04

3701
triazine/cc-pvdz/slurm-496708.out
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197
triazine/cc-pvdz/triazine.nofci.out
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@ -4618,3 +4618,200 @@ Iter Energy S^2 Residual
49 -279.6025369194 0.551E-03 0.8319996992 0.0237924308 28135.2334
50 -279.6025042057 0.545E-03 0.8318195592 0.0237851472 28548.8913
51 -279.6025874162 0.540E-03 0.8325535407 0.0237938795 28937.3144
52 -279.6024828053 0.540E-03 0.8319262754 0.0237754265 29262.1146
53 -279.6023696168 0.530E-03 0.8312216971 0.0237583003 29353.5210
54 -279.6024893518 0.534E-03 0.8319672137 0.0237776925 29680.0898
55 -279.6024905522 0.524E-03 0.8320388583 0.0237757331 29926.4203
56 -279.6023997015 0.523E-03 0.8314060392 0.0237632348 30188.5093
58 -279.6024175621 0.510E-03 0.8312226810 0.0237746898 30508.8595
59 -279.6024763544 0.505E-03 0.8317325995 0.0237815675 30694.0053
60 -279.6024623661 0.496E-03 0.8316921900 0.0237782730 30800.1883
61 -279.6023649056 0.497E-03 0.8311827204 0.0237592994 31307.3307
63 -279.6024374386 0.484E-03 0.8313710774 0.0237777795 31547.8140
64 -279.6023316852 0.488E-03 0.8305540414 0.0237638964 31823.3936
65 -279.6022848384 0.483E-03 0.8302994988 0.0237559893 31828.8634
67 -279.6023234051 0.483E-03 0.8306377758 0.0237586751 32220.9663
68 -279.6023807700 0.479E-03 0.8310639889 0.0237665937 32337.7217
69 -279.6023818877 0.472E-03 0.8309848321 0.0237687958 32629.9159
70 -279.6023522022 0.467E-03 0.8306957452 0.0237659772 32782.0106
71 -279.6022566977 0.470E-03 0.8301125192 0.0237500390 33069.2237
72 -279.6022597360 0.463E-03 0.8299523052 0.0237550225 33250.5653
74 -279.6022460582 0.453E-03 0.8298207669 0.0237538263 33695.6213
75 -279.6021951251 0.450E-03 0.8295643028 0.0237436601 33883.9704
76 -279.6022090288 0.444E-03 0.8297357298 0.0237448545 33980.1883
77 -279.6022146552 0.438E-03 0.8297257520 0.0237461591 34361.3519
78 -279.6022460298 0.434E-03 0.8299571697 0.0237505284 34635.8182
79 -279.6022153404 0.429E-03 0.8297544717 0.0237458015 34860.8763
80 -279.6022503304 0.425E-03 0.8300786456 0.0237488095 35025.2125
81 -279.6022225220 0.419E-03 0.8300297868 0.0237409734 35418.2434
82 -279.6022478752 0.415E-03 0.8302113789 0.0237447759 35463.7536
83 -279.6022098206 0.411E-03 0.8297883627 0.0237424312 35697.5454
84 -279.6021817736 0.408E-03 0.8295281479 0.0237396781 35766.0377
85 -279.6021404852 0.405E-03 0.8291218050 0.0237366011 35947.5553
86 -279.6021770211 0.402E-03 0.8293246628 0.0237433286 36238.7713
87 -279.6020828411 0.408E-03 0.8286149305 0.0237306220 36540.6993
88 -279.6020582996 0.404E-03 0.8284710924 0.0237269556 36742.6333
89 -279.6020932393 0.401E-03 0.8285367827 0.0237368103 36751.1823
90 -279.6020677907 0.389E-03 0.8282656352 0.0237370294 37020.3166
91 -279.6020553089 0.385E-03 0.8283326861 0.0237319848 37206.3336
92 -279.6019930379 0.385E-03 0.8279335367 0.0237214306 37376.0463
93 -279.6019630145 0.382E-03 0.8277888777 0.0237147208 37556.9758
94 -279.6020184168 0.382E-03 0.8281519819 0.0237235035 37799.2520
95 -279.6020058503 0.379E-03 0.8281331338 0.0237202496 37936.1734
96 -279.6019949960 0.375E-03 0.8280736256 0.0237177930 37992.6886
97 -279.6019785840 0.371E-03 0.8279611599 0.0237163727 38206.4333
98 -279.6020025531 0.368E-03 0.8279898069 0.0237234062 38535.4023
101 -279.6019262960 0.360E-03 0.8274941989 0.0237117518 38723.9332
103 -279.6020022077 0.355E-03 0.8280510153 0.0237224070 38968.0173
104 -279.6020861750 0.362E-03 0.8285456582 0.0237378673 39322.2356
105 -279.6020603442 0.359E-03 0.8283321338 0.0237344429 39563.2774
106 -279.6020415555 0.356E-03 0.8282160733 0.0237320263 39772.9087
108 -279.6019840970 0.352E-03 0.8278775558 0.0237218768 39947.6074
110 -279.6019517339 0.350E-03 0.8277921636 0.0237136937 40018.3620
111 -279.6019512561 0.346E-03 0.8279181496 0.0237104703 40289.2445
112 -279.6020370426 0.354E-03 0.8284173655 0.0237253236 40566.8421
113 -279.6019911643 0.354E-03 0.8281500299 0.0237171329 40596.6883
114 -279.6020377013 0.354E-03 0.8284464320 0.0237241266 40835.8684
115 -279.6020223535 0.351E-03 0.8283777140 0.0237203475 41036.8903
116 -279.6020584040 0.350E-03 0.8287152204 0.0237234289 41211.3125
117 -279.6020826186 0.347E-03 0.8287936026 0.0237298408 41307.7773
118 -279.6020587969 0.345E-03 0.8287373189 0.0237237190 41320.2411
119 -279.6020169130 0.345E-03 0.8284207786 0.0237181951 41519.9880
120 -279.6020330564 0.342E-03 0.8286093353 0.0237188314 41724.6173
121 -279.6020837677 0.343E-03 0.8289467370 0.0237265662 41966.7540
123 -279.6020599914 0.339E-03 0.8287206283 0.0237253706 42327.6564
124 -279.6020510727 0.336E-03 0.8287368549 0.0237226544 42562.8466
125 -279.6020290467 0.334E-03 0.8286049263 0.0237193535 42852.3168
126 -279.6020491748 0.332E-03 0.8287540813 0.0237223318 43372.6639
128 -279.6020303429 0.324E-03 0.8285037039 0.0237225011 43551.9614
129 -279.6020411517 0.322E-03 0.8285396834 0.0237247992 43658.4984
131 -279.6020102109 0.318E-03 0.8283815589 0.0237191355 43757.6884
132 -279.6020143656 0.316E-03 0.8283835370 0.0237201634 43939.0703
133 -279.6019603610 0.318E-03 0.8280458388 0.0237108264 44011.5207
134 -279.6019251838 0.318E-03 0.8278158590 0.0237055593 44098.2553
135 -279.6018904799 0.317E-03 0.8276651324 0.0236982080 44311.0337
136 -279.6018898865 0.315E-03 0.8276273481 0.0236992460 44351.3604
137 -279.6019018456 0.313E-03 0.8276912789 0.0237016897 44538.4142
138 -279.6019032721 0.310E-03 0.8277923598 0.0237002655 44764.6867
139 -279.6019015583 0.305E-03 0.8277932983 0.0236992014 45024.4994
140 -279.6018877119 0.303E-03 0.8276778095 0.0236973476 45111.0488
141 -279.6018776945 0.301E-03 0.8276092490 0.0236957651 45145.8865
142 -279.6019071346 0.301E-03 0.8277297184 0.0237019911 45265.6686
143 -279.6018834009 0.299E-03 0.8275669703 0.0236989911 45558.7263
144 -279.6018578323 0.298E-03 0.8274457044 0.0236937931 45787.8864
145 -279.6018557699 0.296E-03 0.8274223859 0.0236942290 45922.8985
147 -279.6018345497 0.293E-03 0.8272331948 0.0236923108 46129.5523
148 -279.6018447187 0.290E-03 0.8270990990 0.0236991174 46350.9014
149 -279.6018321935 0.289E-03 0.8270081795 0.0236968570 46454.5593
150 -279.6018279143 0.287E-03 0.8269990367 0.0236960321 46723.5132
151 -279.6018266272 0.285E-03 0.8270220734 0.0236946390 46726.1202
152 -279.6018775524 0.288E-03 0.8274023983 0.0237013506 46999.7297
153 -279.6018874823 0.286E-03 0.8274973899 0.0237021640 47225.8134
154 -279.6018977517 0.284E-03 0.8275541950 0.0237046167 47367.5566
155 -279.6018745121 0.283E-03 0.8273446101 0.0237021704 47640.6648
156 -279.6018678851 0.282E-03 0.8272908199 0.0237013317 47913.8256
158 -279.6018642451 0.278E-03 0.8273186223 0.0236993533 48137.1574
159 -279.6018615363 0.274E-03 0.8273299758 0.0236982690 48149.4333
160 -279.6018484270 0.273E-03 0.8271670136 0.0236977540 48357.7818
161 -279.6018740648 0.273E-03 0.8273452509 0.0237014761 48477.2627
162 -279.6018784156 0.271E-03 0.8273901516 0.0237014974 48600.8904
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.598595 GB ] [ VIRT MEM : 35.326340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235912.971060 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911738
.. >>>>> [ RES MEM : 30.598595 GB ] [ VIRT MEM : 35.326340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235913.137631 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911738
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8488938971802823
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.46553645
# PT2 -0.13634196 0.00027086
# rPT2 -0.13318527 0.00026459
#
# E+PT2 -279.60187842 0.00027086
# E+rPT2 -279.59872173 0.00026459
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 8.956684648933150E-003
E = -279.465536453352
Variance = 0.827390151613531
PT norm = 0.153952906348699
PT2 = -0.136341962250028
rPT2 = -0.133185271878450
E+PT2 = -279.601878415602 +/- 2.708641181058569E-004
E+rPT2 = -279.598721725230 +/- 2.645928708719157E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.43262508979
Vee = 305.764456209512
Vecp = 0.000000000000000E+000
T = 279.094905872662
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1369 -279.62165196
-0.1391 -279.62066643
-0.1406 -279.62204544
-0.1418 -279.62537404
-0.1426 -279.63186639
-0.1456 -279.63513519
-0.1517 -279.63648762
=========== ===================
* Number of unique beta determinants 4645927
* Number of unique alpha determinants 4697916
.. >>>>> [ RES MEM : 45.618713 GB ] [ VIRT MEM : 57.851578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276851.786813 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886078
* Number of threads for diagonalization 72
* Memory(Gb) 125.1284949369729
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========