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2487 2020-11-10 09:56:49 +01:00
parent 0cd37f76be
commit 65afc9a022
7 changed files with 67716 additions and 0 deletions
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18908
benzene/cc-pvdz/slurm-490111.out
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benzene/cc-pvtz/benzene.fci.out
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@ -3715,3 +3715,358 @@ Iter Energy S^2 Residual
105 -231.7458859201 0.332E-03 1.1650616683 0.0262309213 61214.4031 105 -231.7458859201 0.332E-03 1.1650616683 0.0262309213 61214.4031
107 -231.7459294853 0.327E-03 1.1655029212 0.0262352383 61277.2484 107 -231.7459294853 0.327E-03 1.1655029212 0.0262352383 61277.2484
108 -231.7458802110 0.328E-03 1.1650662969 0.0262292776 61338.0661 108 -231.7458802110 0.328E-03 1.1650662969 0.0262292776 61338.0661
109 -231.7458562517 0.326E-03 1.1651338742 0.0262197871 61724.1256
110 -231.7458430365 0.323E-03 1.1651034102 0.0262168476 62098.5618
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.272144 GB ] [ VIRT MEM : 32.343594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155738.635694 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5242754
.. >>>>> [ RES MEM : 28.272144 GB ] [ VIRT MEM : 32.343594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155738.647391 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5242754
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8345342605832659
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.58249744
# PT2 -0.16334560 0.00032280
# rPT2 -0.15917260 0.00031456
#
# E+PT2 -231.74584304 0.00032280
# E+rPT2 -231.74167003 0.00031456
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.756349102618121E-003
E = -231.582497436069
Variance = 1.16510341019583
PT norm = 0.161916174643488
PT2 = -0.163345600430743
rPT2 = -0.159172596718693
E+PT2 = -231.745843036500 +/- 3.228024386756637E-004
E+rPT2 = -231.741670032788 +/- 3.145557777842770E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.511555075321
Vee = 278.775935512233
Vecp = 0.000000000000000E+000
T = 231.273303152479
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1633 -231.84507852
-0.1687 -231.83601036
-0.1932 -231.77877260
-0.2401 -231.76977655
-0.2996 -231.77254635
-0.3672 -231.77429714
-0.4331 -231.77725187
=========== ===================
* Number of unique beta determinants 1161323
* Number of unique alpha determinants 1142526
.. >>>>> [ RES MEM : 32.620777 GB ] [ VIRT MEM : 39.431980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161813.986580 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 19.20605118572712
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.5824974368 0.003756 0.144E-02
2 -231.5888198251 0.004387 0.306E-03
3 -231.5891694538 0.004704 0.511E-04
4 -231.5893189393 0.005115 0.170E-04
5 -231.5893586072 0.005266 0.142E-05
6 -231.5893636083 0.005262 0.718E-06
7 -231.5893650431 0.005267 0.933E-07
8 -231.5893653787 0.005267 0.167E-07
9 -231.5893654287 0.005260 0.355E-08
10 -231.5893654402 0.005254 0.493E-09
11 -231.5893654415 0.005253 0.486E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.237125 GB ] [ VIRT MEM : 51.454182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 227908.390412 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 32.612236 GB ] [ VIRT MEM : 39.420963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 227909.824538 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -231.5893654414623
* S^2 of state 1 0.5252948624495869E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.692226 GB ] [ VIRT MEM : 35.545166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228112.867943 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485541
.. >>>>> [ RES MEM : 30.692226 GB ] [ VIRT MEM : 35.545166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228112.891699 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485541
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.5893654414623
.. >>>>> [ RES MEM : 32.645050 GB ] [ VIRT MEM : 37.497322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228122.527222 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485541
.. >>>>> [ RES MEM : 32.645050 GB ] [ VIRT MEM : 37.497322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228122.550300 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485541
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 15911185
* Number of fragmented tasks 99581
* Number of threads for PT2 39
* Memory (Gb) 134.3840759734437
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7494180730 0.352E-02 1.1645722656 0.0251759036 14628.9800
4 -231.7498511470 0.241E-02 1.1681073018 0.0252522571 16302.5710
5 -231.7496868820 0.183E-02 1.1662555552 0.0252236070 17652.6709
6 -231.7478970770 0.239E-02 1.1483512148 0.0250445893 19564.8312
7 -231.7486790344 0.216E-02 1.1510215988 0.0252285966 21485.6550
8 -231.7488505917 0.184E-02 1.1520083045 0.0252826548 23012.1745
9 -231.7486723230 0.163E-02 1.1538807169 0.0252078262 24758.7701
10 -231.7493440645 0.161E-02 1.1596602161 0.0252949767 25890.0072
11 -231.7493137829 0.145E-02 1.1576685257 0.0253114729 28041.4357
12 -231.7491918681 0.133E-02 1.1566405366 0.0252767360 28989.3779
13 -231.7489102089 0.125E-02 1.1557442805 0.0252195078 30393.6037
14 -231.7487845157 0.116E-02 1.1538903305 0.0252255421 31843.1247
15 -231.7487193740 0.108E-02 1.1518937031 0.0252341607 33977.1562
17 -231.7486058049 0.956E-03 1.1519153348 0.0252036567 34334.3646
18 -231.7485735566 0.910E-03 1.1526312051 0.0251614449 36001.0966
19 -231.7484178860 0.875E-03 1.1519410325 0.0251300054 37542.3481
20 -231.7483010522 0.838E-03 1.1513915370 0.0251041770 38832.3466
21 -231.7484684313 0.814E-03 1.1532641749 0.0251068710 39427.0769
22 -231.7483578397 0.784E-03 1.1534189890 0.0250765973 40606.6039
23 -231.7484186164 0.751E-03 1.1538541863 0.0250848913 41694.9107
24 -231.7483431565 0.723E-03 1.1532404998 0.0250788780 43864.8698
25 -231.7483329480 0.693E-03 1.1534352065 0.0250781998 44302.0545
26 -231.7484387205 0.674E-03 1.1545363228 0.0250891332 44916.3827
27 -231.7483794740 0.651E-03 1.1540876350 0.0250805462 46428.6174
28 -231.7481125576 0.683E-03 1.1515621427 0.0250474537 47881.0283
29 -231.7480205146 0.665E-03 1.1504353017 0.0250480375 49505.3737
30 -231.7483843761 0.740E-03 1.1528731632 0.0251037652 51924.8958
31 -231.7482431171 0.729E-03 1.1521534648 0.0250793356 52160.1627
32 -231.7485158049 0.758E-03 1.1537264511 0.0251241750 53624.2583
33 -231.7483318805 0.732E-03 1.1512310374 0.0251239544 54860.2521
34 -231.7483062878 0.711E-03 1.1511954130 0.0251150827 59481.3424
37 -231.7483661892 0.668E-03 1.1524084592 0.0251089322 59806.4728
38 -231.7482333222 0.663E-03 1.1511847881 0.0250956391 60709.3265
39 -231.7481319021 0.654E-03 1.1500764669 0.0250872685 61479.2128
40 -231.7481004456 0.638E-03 1.1504810498 0.0250658450 62684.2573
41 -231.7481369510 0.623E-03 1.1509823493 0.0250633237 64101.8269
42 -231.7480746222 0.611E-03 1.1500712021 0.0250575438 65273.7743
43 -231.7482344384 0.618E-03 1.1513700828 0.0250791258 66798.2997
44 -231.7482173739 0.604E-03 1.1519798504 0.0250626645 67439.1081
45 -231.7483105983 0.598E-03 1.1525607740 0.0250796009 68724.3534
46 -231.7482645826 0.591E-03 1.1527090507 0.0250652067 69768.4452
47 -231.7481802046 0.584E-03 1.1519137058 0.0250553631 70378.1563
48 -231.7483270303 0.590E-03 1.1531866156 0.0250723903 74292.4973
51 -231.7482754183 0.573E-03 1.1525402456 0.0250699155 74681.2719
52 -231.7483601109 0.568E-03 1.1527208269 0.0250883197 75769.2868
53 -231.7484321504 0.562E-03 1.1530179694 0.0251033844 78502.6750
55 -231.7484549068 0.542E-03 1.1532055646 0.0251044044 79883.7273
57 -231.7483751969 0.526E-03 1.1521638757 0.0251003379 80497.4832
58 -231.7484063748 0.517E-03 1.1524324368 0.0251005802 81040.3691
59 -231.7483544174 0.511E-03 1.1520688667 0.0250891743 81474.5279
60 -231.7483242482 0.506E-03 1.1519179776 0.0250892815 82637.4217
61 -231.7482823981 0.500E-03 1.1519956183 0.0250760818 83254.4686
62 -231.7482549994 0.492E-03 1.1512580798 0.0250808999 84007.9137
63 -231.7482282787 0.485E-03 1.1509454218 0.0250785939 86879.0266
67 -231.7481712430 0.464E-03 1.1506907763 0.0250610732 87649.6913
68 -231.7482427968 0.463E-03 1.1515293684 0.0250678978 89336.9843
69 -231.7482913015 0.459E-03 1.1515677042 0.0250816176 89851.5467
70 -231.7482425426 0.455E-03 1.1510397753 0.0250773545 90128.6902
71 -231.7481998137 0.450E-03 1.1507306179 0.0250672151 91381.3070
72 -231.7482221227 0.445E-03 1.1510779130 0.0250659068 91647.9923
73 -231.7481618608 0.443E-03 1.1504222678 0.0250612616 92114.1557
74 -231.7481827971 0.437E-03 1.1508294742 0.0250570955 93411.7783
75 -231.7482296490 0.434E-03 1.1511201332 0.0250646213 94695.1141
76 -231.7482631251 0.429E-03 1.1514757313 0.0250680495 95927.1969
77 -231.7481814950 0.431E-03 1.1508215826 0.0250568398 98229.9675
79 -231.7481654550 0.424E-03 1.1508555688 0.0250531727 98799.5424
80 -231.7480687160 0.415E-03 1.1499783510 0.0250421411 99194.7330
81 -231.7480519394 0.410E-03 1.1501414518 0.0250327930 **********
83 -231.7479317835 0.413E-03 1.1492789556 0.0250126137 **********
84 -231.7478604907 0.414E-03 1.1487825438 0.0249997040 **********
85 -231.7478857903 0.410E-03 1.1489644430 0.0250027020 **********
86 -231.7478897775 0.405E-03 1.1488679393 0.0250047888 **********
87 -231.7479346845 0.403E-03 1.1489436625 0.0250163920 **********
88 -231.7478911508 0.401E-03 1.1487284174 0.0250060841 **********
89 -231.7479823379 0.407E-03 1.1492803927 0.0250214984 **********
90 -231.7479204633 0.407E-03 1.1486223231 0.0250162078 **********
91 -231.7479024684 0.403E-03 1.1484107744 0.0250145878 **********
92 -231.7479037750 0.398E-03 1.1482267347 0.0250185807 **********
93 -231.7479300065 0.395E-03 1.1483336630 0.0250232039 **********
94 -231.7479094089 0.391E-03 1.1480621815 0.0250217547 **********
95 -231.7479097397 0.387E-03 1.1480269025 0.0250223066 **********
96 -231.7479487301 0.385E-03 1.1482551242 0.0250303286 **********
97 -231.7478737853 0.384E-03 1.1479163898 0.0250124006 **********
98 -231.7478678692 0.380E-03 1.1478050324 0.0250133063 **********
100 -231.7479473829 0.378E-03 1.1482098343 0.0250269843 **********
101 -231.7479353891 0.374E-03 1.1482476206 0.0250219412 **********
102 -231.7479232732 0.371E-03 1.1481536461 0.0250191272 **********
103 -231.7478749098 0.370E-03 1.1478089965 0.0250126368 **********
105 -231.7479533254 0.368E-03 1.1480035294 0.0250319507 **********
106 -231.7479478709 0.365E-03 1.1479788886 0.0250305965 **********
107 -231.7479101248 0.363E-03 1.1475148944 0.0250282159 **********
108 -231.7478600657 0.363E-03 1.1471326638 0.0250203338 **********
109 -231.7478242630 0.362E-03 1.1468437374 0.0250149398 **********
110 -231.7478305321 0.359E-03 1.1469126358 0.0250149124 **********
111 -231.7478482271 0.356E-03 1.1470129674 0.0250179679 **********
115 -231.7478311030 0.347E-03 1.1468341053 0.0250154837 **********
116 -231.7478796080 0.348E-03 1.1472378090 0.0250222968 **********
119 -231.7478148589 0.333E-03 1.1468199562 0.0250120452 **********
120 -231.7478398517 0.332E-03 1.1470679151 0.0250141543 **********
121 -231.7478337892 0.329E-03 1.1470766467 0.0250131429 **********
122 -231.7478306628 0.326E-03 1.1472835070 0.0250086216 **********
125 -231.7478425484 0.331E-03 1.1470829419 0.0250159023 **********
126 -231.7478836464 0.331E-03 1.1476050135 0.0250167612 **********
128 -231.7479051214 0.332E-03 1.1476705596 0.0250223462 **********
129 -231.7478900325 0.330E-03 1.1476231310 0.0250197607 **********
130 -231.7478932815 0.327E-03 1.1476509704 0.0250201793 **********
131 -231.7479213769 0.326E-03 1.1477213778 0.0250269023 **********
133 -231.7479571890 0.323E-03 1.1480334513 0.0250328133 **********
134 -231.7479424287 0.321E-03 1.1480918124 0.0250273861 **********
135 -231.7479426077 0.318E-03 1.1480985337 0.0250256839 **********
136 -231.7479843865 0.319E-03 1.1484397388 0.0250314765 **********
137 -231.7479694796 0.317E-03 1.1482164085 0.0250305280 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 35.332096 GB ] [ VIRT MEM : 39.978020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 370991.868107 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485541
.. >>>>> [ RES MEM : 35.332096 GB ] [ VIRT MEM : 39.978020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 370991.891302 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485541
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.58936544
# PT2 -0.15860404 0.00031655
# rPT2 -0.15473104 0.00030882
#
# E+PT2 -231.74796948 0.00031655
# E+rPT2 -231.74409648 0.00030882
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.252948624495869E-003
E = -231.589365441462
Variance = 1.14821640848890
PT norm = 0.158210391459840
PT2 = -0.158604038105842
rPT2 = -0.154731038519004
E+PT2 = -231.747969479568 +/- 3.165476860181419E-004
E+rPT2 = -231.744096479981 +/- 3.088178131107135E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.536281152637
Vee = 278.776128107064
Vecp = 0.000000000000000E+000
T = 231.290968629571
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1592 -231.82862688
-0.1633 -231.83632741
-0.1687 -231.83470412
-0.1932 -231.78619605
-0.2401 -231.77345344
-0.2996 -231.77454400
-0.3672 -231.77560849
=========== ===================
Wall time: 103:05:32

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@ -4626,3 +4626,300 @@ Iter Energy S^2 Residual
5 -229.6159498045 0.196E-02 0.9021941125 0.0169687363 21357.9302 5 -229.6159498045 0.196E-02 0.9021941125 0.0169687363 21357.9302
6 -229.6159745102 0.164E-02 0.9007570051 0.0170093137 24001.0980 6 -229.6159745102 0.164E-02 0.9007570051 0.0170093137 24001.0980
7 -229.6171524266 0.187E-02 0.9077916116 0.0171994980 26206.2126 7 -229.6171524266 0.187E-02 0.9077916116 0.0171994980 26206.2126
8 -229.6164194825 0.178E-02 0.9038906564 0.0170577141 28877.0582
9 -229.6170256755 0.164E-02 0.9104840809 0.0171041923 31426.4958
10 -229.6167139547 0.146E-02 0.9069044492 0.0170725647 32204.7171
11 -229.6166275637 0.132E-02 0.9073280315 0.0170486230 33552.3558
12 -229.6164632682 0.126E-02 0.9067348725 0.0170160594 35547.6500
13 -229.6157444291 0.137E-02 0.9013330647 0.0169125815 37042.9251
14 -229.6157236866 0.126E-02 0.9004403498 0.0169288761 39011.2573
15 -229.6155658842 0.119E-02 0.8988573136 0.0169118104 40938.6879
16 -229.6158070054 0.112E-02 0.9010898961 0.0169326231 41282.6786
17 -229.6158662889 0.105E-02 0.9013954056 0.0169440546 41992.0150
18 -229.6158066698 0.992E-03 0.9003194126 0.0169484262 44077.7480
19 -229.6155581842 0.974E-03 0.8987882960 0.0169029900 46753.3167
20 -229.6152955581 0.961E-03 0.8965973326 0.0168670183 48258.0725
21 -229.6151092025 0.933E-03 0.8946780326 0.0168548030 48935.5007
22 -229.6147778100 0.928E-03 0.8925746995 0.0168015667 50190.1223
23 -229.6146803493 0.892E-03 0.8921563568 0.0167787168 51275.1639
24 -229.6148126115 0.864E-03 0.8922504322 0.0168149349 52657.3197
25 -229.6149085419 0.826E-03 0.8923781772 0.0168396350 53321.1682
26 -229.6146735882 0.828E-03 0.8907113556 0.0168046530 54122.3623
27 -229.6143751186 0.851E-03 0.8887807971 0.0167602991 56317.9083
28 -229.6144401005 0.823E-03 0.8900399836 0.0167615692 58245.0357
29 -229.6145143159 0.797E-03 0.8905666848 0.0167700593 60055.6140
30 -229.6144476054 0.773E-03 0.8898739640 0.0167642276 61991.4107
31 -229.6142876734 0.773E-03 0.8890729068 0.0167343562 63113.3912
32 -229.6144936678 0.776E-03 0.8901135820 0.0167689594 64715.6235
33 -229.6146398774 0.766E-03 0.8912892961 0.0167881130 66132.0187
34 -229.6146088925 0.763E-03 0.8912891851 0.0167816538 67909.4111
35 -229.6147339869 0.751E-03 0.8922081812 0.0167995557 68918.5398
36 -229.6148030406 0.718E-03 0.8925029302 0.0168139995 69847.9781
37 -229.6148508069 0.700E-03 0.8928673090 0.0168182653 71501.9861
38 -229.6149721233 0.692E-03 0.8938279902 0.0168334444 71511.3368
39 -229.6150522109 0.679E-03 0.8942293010 0.0168500615 72470.0333
40 -229.6148814687 0.663E-03 0.8928957364 0.0168255296 73687.7126
41 -229.6150067319 0.658E-03 0.8942421751 0.0168357849 75362.9025
42 -229.6150919370 0.648E-03 0.8946299383 0.0168506243 76965.3760
43 -229.6150561853 0.634E-03 0.8944239324 0.0168429918 78417.2536
44 -229.6153554455 0.688E-03 0.8966925561 0.0168835331 79064.7112
45 -229.6154050406 0.675E-03 0.8970368622 0.0168904026 80096.5835
46 -229.6154502990 0.662E-03 0.8978602684 0.0168909762 80617.8186
47 -229.6154302550 0.648E-03 0.8977544937 0.0168881017 82149.8371
48 -229.6154363609 0.635E-03 0.8973625292 0.0168945328 83077.1607
49 -229.6154733486 0.623E-03 0.8975080254 0.0169025985 83804.6805
50 -229.6153108462 0.607E-03 0.8967270172 0.0168720389 85168.3622
51 -229.6153439536 0.595E-03 0.8967078791 0.0168802209 86197.3478
52 -229.6151544336 0.614E-03 0.8950563345 0.0168571231 86877.8798
53 -229.6152265828 0.607E-03 0.8958088363 0.0168620852 87521.3040
54 -229.6151238528 0.604E-03 0.8948625798 0.0168498476 88412.8246
55 -229.6152655243 0.610E-03 0.8959654209 0.0168698168 89417.1329
56 -229.6152207775 0.589E-03 0.8956068189 0.0168642423 89907.4322
57 -229.6152798664 0.581E-03 0.8957262612 0.0168791504 90892.1470
58 -229.6152685571 0.571E-03 0.8957537734 0.0168749008 91214.7635
59 -229.6152313953 0.563E-03 0.8954888059 0.0168685857 92543.4816
61 -229.6152975142 0.574E-03 0.8961024877 0.0168750671 92681.6102
62 -229.6152533977 0.568E-03 0.8959011204 0.0168664813 93441.7231
63 -229.6153099688 0.561E-03 0.8963020139 0.0168742184 94772.9295
64 -229.6153473027 0.554E-03 0.8967303841 0.0168777647 96447.8647
67 -229.6152043279 0.537E-03 0.8956712273 0.0168573886 96496.4310
68 -229.6152237645 0.529E-03 0.8961065994 0.0168560110 97296.1555
69 -229.6151897887 0.534E-03 0.8959097245 0.0168529637 98241.6230
70 -229.6151925368 0.526E-03 0.8959534764 0.0168523048 98684.1410
71 -229.6151333895 0.522E-03 0.8954061987 0.0168452857 99901.0898
72 -229.6151270434 0.515E-03 0.8954778446 0.0168414707 **********
74 -229.6151804238 0.503E-03 0.8957271556 0.0168524340 **********
75 -229.6151727516 0.497E-03 0.8954664716 0.0168547280 **********
76 -229.6150826818 0.498E-03 0.8947915237 0.0168422062 **********
77 -229.6152030406 0.504E-03 0.8957329686 0.0168582779 **********
78 -229.6151484083 0.500E-03 0.8952369276 0.0168518924 **********
79 -229.6150720543 0.500E-03 0.8946191441 0.0168409192 **********
80 -229.6150212860 0.496E-03 0.8944416762 0.0168301111 **********
81 -229.6150051087 0.490E-03 0.8945413365 0.0168249176 **********
82 -229.6150011011 0.484E-03 0.8945822378 0.0168229837 **********
83 -229.6150432857 0.480E-03 0.8949628549 0.0168284433 **********
84 -229.6150719512 0.475E-03 0.8952172105 0.0168316581 **********
85 -229.6150415575 0.471E-03 0.8948901244 0.0168293315 **********
86 -229.6150791164 0.467E-03 0.8950853339 0.0168357965 **********
87 -229.6151575445 0.449E-03 0.8957075107 0.0168459476 **********
88 -229.6151367168 0.445E-03 0.8955086785 0.0168434027 **********
90 -229.6151186523 0.435E-03 0.8952795947 0.0168419755 **********
91 -229.6150983504 0.431E-03 0.8949767789 0.0168414549 **********
92 -229.6150823114 0.426E-03 0.8948262979 0.0168396901 **********
93 -229.6151236518 0.424E-03 0.8951152702 0.0168455281 **********
94 -229.6151451956 0.420E-03 0.8952722918 0.0168487130 **********
95 -229.6150956666 0.418E-03 0.8947541925 0.0168443645 **********
96 -229.6151147027 0.412E-03 0.8949400834 0.0168457785 **********
97 -229.6151098804 0.407E-03 0.8949372484 0.0168450997 **********
98 -229.6150844362 0.404E-03 0.8947431476 0.0168424291 **********
99 -229.6151034696 0.400E-03 0.8947110287 0.0168475794 **********
100 -229.6151816201 0.404E-03 0.8953387250 0.0168585373 **********
101 -229.6151965042 0.400E-03 0.8955065209 0.0168600377 **********
102 -229.6151445784 0.400E-03 0.8950808295 0.0168529545 **********
103 -229.6151264970 0.396E-03 0.8949363113 0.0168506232 **********
104 -229.6150999197 0.393E-03 0.8945242286 0.0168502176 **********
105 -229.6150926594 0.389E-03 0.8946597183 0.0168454686 **********
106 -229.6151320988 0.388E-03 0.8949671067 0.0168509176 **********
108 -229.6150657547 0.383E-03 0.8944635427 0.0168412698 **********
110 -229.6150706678 0.377E-03 0.8946997407 0.0168383959 **********
111 -229.6151007027 0.375E-03 0.8950363649 0.0168409120 **********
112 -229.6150871465 0.372E-03 0.8950354080 0.0168375776 **********
113 -229.6150599311 0.370E-03 0.8947389292 0.0168358683 **********
114 -229.6150460921 0.367E-03 0.8945698689 0.0168350817 **********
115 -229.6150094551 0.365E-03 0.8943700200 0.0168285621 **********
116 -229.6150002694 0.358E-03 0.8943660746 0.0168266368 **********
118 -229.6150298028 0.356E-03 0.8945234850 0.0168313744 **********
119 -229.6150238007 0.353E-03 0.8943130465 0.0168327705 **********
120 -229.6150357857 0.350E-03 0.8944084608 0.0168337230 **********
121 -229.6150560592 0.348E-03 0.8946767902 0.0168348402 **********
122 -229.6150309429 0.346E-03 0.8944529331 0.0168321422 **********
123 -229.6150148514 0.343E-03 0.8943273789 0.0168299144 **********
124 -229.6149872691 0.342E-03 0.8941030973 0.0168265586 **********
125 -229.6149823879 0.339E-03 0.8940093821 0.0168265528 **********
126 -229.6149793960 0.336E-03 0.8939896523 0.0168259811 **********
127 -229.6149850148 0.334E-03 0.8940599872 0.0168261415 **********
128 -229.6150267412 0.331E-03 0.8945761382 0.0168294394 **********
129 -229.6150013015 0.329E-03 0.8944244520 0.0168254103 **********
130 -229.6150279497 0.328E-03 0.8946188368 0.0168291932 **********
131 -229.6150605360 0.327E-03 0.8949226263 0.0168336364 **********
132 -229.6150670101 0.325E-03 0.8949748623 0.0168339341 **********
133 -229.6150844799 0.323E-03 0.8951183386 0.0168355363 **********
134 -229.6151144933 0.322E-03 0.8952015988 0.0168416095 **********
135 -229.6151188056 0.319E-03 0.8952847050 0.0168417389 **********
136 -229.6151164138 0.317E-03 0.8953307435 0.0168404599 **********
137 -229.6151128401 0.315E-03 0.8953187252 0.0168398042 **********
138 -229.6150118566 0.314E-03 0.8946508708 0.0168232901 **********
139 -229.6150180193 0.311E-03 0.8945248284 0.0168270532 **********
141 -229.6150363156 0.307E-03 0.8947375329 0.0168283746 **********
142 -229.6150429827 0.305E-03 0.8946192337 0.0168320400 **********
143 -229.6150688175 0.304E-03 0.8947466540 0.0168362664 **********
144 -229.6150757682 0.302E-03 0.8948230654 0.0168376410 **********
145 -229.6150686161 0.300E-03 0.8947240651 0.0168372895 **********
146 -229.6150577533 0.298E-03 0.8946048696 0.0168362418 **********
147 -229.6150590420 0.296E-03 0.8946806196 0.0168360805 **********
148 -229.6150654794 0.294E-03 0.8948725860 0.0168347515 **********
149 -229.6150478864 0.293E-03 0.8946286544 0.0168337022 **********
150 -229.6150436170 0.294E-03 0.8945878584 0.0168331002 **********
151 -229.6150180459 0.293E-03 0.8943770418 0.0168299600 **********
152 -229.6149939787 0.292E-03 0.8941261129 0.0168274586 **********
153 -229.6149812640 0.291E-03 0.8940164352 0.0168261312 **********
154 -229.6149695103 0.289E-03 0.8938778066 0.0168256954 **********
155 -229.6149925773 0.288E-03 0.8941031869 0.0168281217 **********
156 -229.6150100602 0.287E-03 0.8942436299 0.0168301707 **********
157 -229.6149895087 0.286E-03 0.8940936242 0.0168268487 **********
158 -229.6150123260 0.285E-03 0.8941877547 0.0168309484 **********
159 -229.6149859669 0.284E-03 0.8939391590 0.0168279851 **********
160 -229.6149645719 0.283E-03 0.8936993952 0.0168261709 **********
161 -229.6149506995 0.282E-03 0.8936377537 0.0168239195 **********
162 -229.6149627261 0.282E-03 0.8937042048 0.0168263290 **********
163 -229.6149583958 0.281E-03 0.8935978652 0.0168267915 **********
165 -229.6149417430 0.278E-03 0.8935525048 0.0168231805 **********
167 -229.6149496649 0.276E-03 0.8936612658 0.0168236090 **********
168 -229.6149109102 0.277E-03 0.8933565653 0.0168182496 **********
169 -229.6149439648 0.277E-03 0.8935366977 0.0168242052 **********
170 -229.6149378231 0.275E-03 0.8935943247 0.0168214420 **********
171 -229.6149398656 0.274E-03 0.8935427529 0.0168227196 **********
172 -229.6149230957 0.273E-03 0.8933888059 0.0168207083 **********
173 -229.6149793961 0.277E-03 0.8937395853 0.0168296026 **********
174 -229.6149483311 0.274E-03 0.8935060907 0.0168258109 **********
175 -229.6149356142 0.273E-03 0.8934206151 0.0168240189 **********
176 -229.6149331554 0.271E-03 0.8934698000 0.0168223685 **********
177 -229.6149405932 0.270E-03 0.8935044393 0.0168241195 **********
179 -229.6149550402 0.267E-03 0.8936408457 0.0168257413 **********
180 -229.6149888065 0.268E-03 0.8939203738 0.0168302470 **********
181 -229.6149835318 0.266E-03 0.8939197802 0.0168287868 **********
182 -229.6149659105 0.265E-03 0.8937764711 0.0168264239 **********
183 -229.6149833151 0.265E-03 0.8938405220 0.0168296232 **********
185 -229.6149962472 0.262E-03 0.8939043111 0.0168317398 **********
186 -229.6150206262 0.257E-03 0.8939001412 0.0168380244 **********
187 -229.6149982833 0.256E-03 0.8937616782 0.0168350828 **********
188 -229.6149910002 0.255E-03 0.8936449342 0.0168346900 **********
189 -229.6149793151 0.254E-03 0.8935785167 0.0168326321 **********
190 -229.6150139235 0.255E-03 0.8938594847 0.0168367174 **********
191 -229.6149938843 0.254E-03 0.8937002313 0.0168339001 **********
192 -229.6149541720 0.256E-03 0.8933717466 0.0168286266 **********
193 -229.6149577413 0.255E-03 0.8933370899 0.0168298442 **********
194 -229.6149866350 0.255E-03 0.8936047692 0.0168327903 **********
195 -229.6149739614 0.254E-03 0.8934664367 0.0168317949 **********
196 -229.6149612504 0.254E-03 0.8932987734 0.0168308279 **********
197 -229.6149582428 0.253E-03 0.8933822603 0.0168290667 **********
198 -229.6149451149 0.252E-03 0.8932444138 0.0168277074 **********
199 -229.6149421215 0.250E-03 0.8932859238 0.0168265088 **********
201 -229.6149165629 0.249E-03 0.8930402336 0.0168234724 **********
202 -229.6149023474 0.248E-03 0.8929449975 0.0168213688 **********
203 -229.6149280339 0.248E-03 0.8931709261 0.0168245549 **********
205 -229.6149117387 0.246E-03 0.8931455990 0.0168213671 **********
206 -229.6148956187 0.245E-03 0.8929430490 0.0168201984 **********
207 -229.6149064962 0.244E-03 0.8930010943 0.0168221436 **********
208 -229.6148474778 0.242E-03 0.8926478125 0.0168122782 **********
209 -229.6148274803 0.242E-03 0.8925101001 0.0168093247 **********
210 -229.6148264904 0.241E-03 0.8924911863 0.0168091267 **********
212 -229.6148372116 0.239E-03 0.8925416858 0.0168112255 **********
213 -229.6148354214 0.238E-03 0.8925399802 0.0168107451 **********
214 -229.6148481787 0.237E-03 0.8927128235 0.0168120153 **********
215 -229.6148390253 0.236E-03 0.8926612753 0.0168104681 **********
216 -229.6148499989 0.235E-03 0.8927472280 0.0168117383 **********
217 -229.6148408280 0.234E-03 0.8926938448 0.0168099469 **********
218 -229.6148542730 0.233E-03 0.8928685661 0.0168107469 **********
219 -229.6148487790 0.232E-03 0.8928108220 0.0168103411 **********
220 -229.6148641107 0.232E-03 0.8929783308 0.0168119187 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 58.972092 GB ] [ VIRT MEM : 64.268639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 907577.746229 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930308
.. >>>>> [ RES MEM : 58.972092 GB ] [ VIRT MEM : 64.268639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 907577.837280 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930308
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8730945311579594
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.49796835
# PT2 -0.11689576 0.00023189
# rPT2 -0.11496301 0.00022806
#
# E+PT2 -229.61486411 0.00023189
# E+rPT2 -229.61293136 0.00022806
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 1.224694468933493E-002
E = -229.497968347429
Variance = 0.892978330773619
PT norm = 0.129660783297524
PT2 = -0.116895763221207
rPT2 = -0.114963014367247
E+PT2 = -229.614864110650 +/- 2.318923624046727E-004
E+rPT2 = -229.612931361796 +/- 2.280582653824242E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.588120778241
Vee = 238.647116005131
Vecp = 0.000000000000000E+000
T = 229.334806646893
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1226 -229.63446189
-0.1280 -229.63054971
-0.1331 -229.63010497
-0.1385 -229.63141316
-0.1457 -229.63085225
-0.1563 -229.62986436
-0.1738 -229.62836477
=========== ===================
* Number of unique beta determinants 3386399
* Number of unique alpha determinants 3256827
.. >>>>> [ RES MEM : 83.432171 GB ] [ VIRT MEM : 95.021534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1003994.908918 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 72
* Memory(Gb) 81.13719907402992
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========

15676
furan/cc-pvtz/slurm-485509.out
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28
pyrazine/cc-pvdz/run_cis_fci.sh Normal file
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@ -0,0 +1,28 @@
#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
qp set_file $INPUT
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e7
qp run scf > ${INPUT}.scf.out
qp set_frozen_core > ${INPUT}.fc.out
qp set determinants n_states 10
qp run cis > ${INPUT}.cis.out
qp run save_natorb > ${INPUT}.natorb.out
qp run scf > ${INPUT}.scf.out
qp set_frozen_core > ${INPUT}.fc.out
qp set determinants n_states 1
qp run fci > ${INPUT}.fci.out || :
qp run save_natorb > ${INPUT}.natorb.out
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.nofci.out