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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec

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This commit is contained in:
Pierre-Francois Loos 2020-12-08 21:17:09 +01:00
commit 991cc2a0b6
28 changed files with 114502 additions and 0 deletions
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10502
cyclopentadiene/cc-pvdz/cyclopentadiene.mo Normal file
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pyrazine/cc-pvdz/pyrazine.localized.nofci.out
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@ -4581,3 +4581,186 @@ Iter Energy S^2 Residual
60 -263.5319012814 0.391E-03 0.7528985409 0.0117189050 33963.2435
61 -263.5319558480 0.388E-03 0.7532423294 0.0117272096 34295.0153
62 -263.5320005938 0.384E-03 0.7534877596 0.0117342564 34608.6808
63 -263.5320587629 0.366E-03 0.7540266803 0.0117403987 35008.8302
64 -263.5320462284 0.360E-03 0.7538487837 0.0117397223 35426.5468
67 -263.5319658616 0.348E-03 0.7530409808 0.0117315130 35511.2110
68 -263.5318967167 0.350E-03 0.7523630219 0.0117242580 35832.7420
69 -263.5318844021 0.345E-03 0.7522345612 0.0117229214 36065.5539
70 -263.5318660460 0.341E-03 0.7520088630 0.0117214646 36475.6525
71 -263.5318418318 0.337E-03 0.7518770441 0.0117173526 36493.1920
72 -263.5319221231 0.328E-03 0.7524405945 0.0117290077 37098.7168
74 -263.5319443948 0.325E-03 0.7526420470 0.0117320858 37176.2258
75 -263.5319993168 0.325E-03 0.7531276140 0.0117386848 37393.2169
76 -263.5320046641 0.321E-03 0.7530891669 0.0117405093 37572.9878
77 -263.5319633442 0.319E-03 0.7528215317 0.0117347770 37998.9905
78 -263.5319646163 0.315E-03 0.7528853036 0.0117341488 38269.6422
79 -263.5319751389 0.311E-03 0.7528705824 0.0117366625 38593.3042
80 -263.5319803020 0.299E-03 0.7528118771 0.0117386862 38793.7388
81 -263.5319758127 0.296E-03 0.7527230160 0.0117388084 39066.7930
82 -263.5319876551 0.292E-03 0.7528739831 0.0117393934 39135.4283
83 -263.5319741958 0.289E-03 0.7526093174 0.0117395825 39433.2972
84 -263.5319767167 0.285E-03 0.7527122242 0.0117386999 39599.2628
85 -263.5319923997 0.283E-03 0.7528488819 0.0117405583 39755.0485
86 -263.5319929300 0.279E-03 0.7527825024 0.0117416962 40111.2271
87 -263.5319733644 0.277E-03 0.7526156515 0.0117392772 40381.0079
88 -263.5320194640 0.276E-03 0.7530016214 0.0117455997 40614.4269
90 -263.5320255018 0.270E-03 0.7529947687 0.0117471658 41035.6028
91 -263.5320309945 0.267E-03 0.7531908735 0.0117462331 41188.8508
92 -263.5320067797 0.265E-03 0.7529758808 0.0117432279 41355.9813
93 -263.5320299947 0.263E-03 0.7532079287 0.0117454934 41573.3796
94 -263.5320443926 0.261E-03 0.7533663715 0.0117466700 42025.0457
96 -263.5320733917 0.259E-03 0.7536062092 0.0117500505 42091.4772
97 -263.5320299990 0.250E-03 0.7531711859 0.0117456833 42467.1106
98 -263.5320912240 0.255E-03 0.7539231653 0.0117504032 42780.9198
100 -263.5320622179 0.255E-03 0.7536451146 0.0117470359 42858.0646
101 -263.5320764217 0.252E-03 0.7537800021 0.0117487839 43242.5719
103 -263.5320566966 0.248E-03 0.7536774799 0.0117458980 43282.2107
104 -263.5320535317 0.246E-03 0.7536709146 0.0117452498 43576.3417
105 -263.5320307701 0.244E-03 0.7534020503 0.0117434045 43874.7341
106 -263.5320155954 0.242E-03 0.7532658718 0.0117415630 44121.5168
108 -263.5320617574 0.253E-03 0.7538151666 0.0117450402 44445.5698
110 -263.5320551634 0.250E-03 0.7537101383 0.0117451855 44569.6528
111 -263.5320423437 0.248E-03 0.7535622221 0.0117442697 44768.4682
112 -263.5320425050 0.246E-03 0.7535850129 0.0117438912 45284.6098
114 -263.5320343917 0.242E-03 0.7534862430 0.0117432161 45450.8842
115 -263.5320219187 0.240E-03 0.7533218762 0.0117426950 45599.2018
116 -263.5320351266 0.239E-03 0.7533670107 0.0117451707 45850.7139
117 -263.5320272548 0.237E-03 0.7533223352 0.0117439334 45944.8367
118 -263.5320997889 0.236E-03 0.7539587188 0.0117523856 45951.8348
119 -263.5320896126 0.234E-03 0.7538955206 0.0117508775 46016.8824
120 -263.5320724433 0.233E-03 0.7537277622 0.0117489594 46291.1205
121 -263.5320800967 0.231E-03 0.7537488737 0.0117505272 46327.7868
122 -263.5320535234 0.231E-03 0.7534729447 0.0117481397 46553.3041
123 -263.5320770263 0.230E-03 0.7537108740 0.0117504439 46744.9298
124 -263.5320509316 0.230E-03 0.7534910033 0.0117472498 47014.1093
125 -263.5320370108 0.228E-03 0.7533323479 0.0117460017 47282.2138
126 -263.5320433053 0.227E-03 0.7533807202 0.0117468817 47487.1566
127 -263.5320334863 0.225E-03 0.7532759214 0.0117458672 47553.3578
128 -263.5320145286 0.224E-03 0.7531080629 0.0117436654 47783.3932
129 -263.5319807432 0.213E-03 0.7529517515 0.0117379265 47876.6728
131 -263.5319862228 0.211E-03 0.7530146186 0.0117386066 48077.5903
132 -263.5319944023 0.210E-03 0.7530422236 0.0117400344 48194.1690
133 -263.5319737421 0.209E-03 0.7528906000 0.0117371616 48236.9761
134 -263.5319514541 0.209E-03 0.7526574853 0.0117350576 48494.4798
135 -263.5319354684 0.208E-03 0.7525090986 0.0117331450 48541.5578
136 -263.5319510369 0.207E-03 0.7526711376 0.0117345270 48706.1063
137 -263.5319269193 0.207E-03 0.7524652813 0.0117315197 48977.9711
138 -263.5319323629 0.206E-03 0.7525149071 0.0117320621 49155.7471
139 -263.5319482872 0.205E-03 0.7526405228 0.0117341083 49300.1528
141 -263.5319446823 0.204E-03 0.7525691269 0.0117338676 49478.1455
142 -263.5319531095 0.212E-03 0.7525531432 0.0117361942 49622.0410
143 -263.5319473298 0.210E-03 0.7525469265 0.0117351342 49868.5847
144 -263.5319347495 0.209E-03 0.7524289575 0.0117337154 50027.1982
146 -263.5319422447 0.207E-03 0.7525556534 0.0117338037 50248.5518
147 -263.5319311396 0.206E-03 0.7524706836 0.0117324108 50491.1636
148 -263.5319300868 0.205E-03 0.7524759336 0.0117321356 50585.3078
149 -263.5319297317 0.203E-03 0.7524512706 0.0117324078 50906.6319
151 -263.5318891483 0.193E-03 0.7521379911 0.0117270450 51048.9908
152 -263.5318706431 0.193E-03 0.7519638177 0.0117252158 51244.0196
153 -263.5318688795 0.192E-03 0.7519325887 0.0117251683 51496.4857
154 -263.5318652137 0.191E-03 0.7518913017 0.0117249536 51647.6078
155 -263.5318492171 0.190E-03 0.7517827412 0.0117226900 51902.0750
156 -263.5318421323 0.189E-03 0.7517424617 0.0117214052 51996.2950
157 -263.5318266630 0.188E-03 0.7516287884 0.0117192878 52191.5879
158 -263.5318311968 0.187E-03 0.7516128283 0.0117205127 52319.2962
159 -263.5317837508 0.184E-03 0.7510154431 0.0117175192 52439.3758
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 36.511463 GB ] [ VIRT MEM : 50.389488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 365106.327300 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41931914
.. >>>>> [ RES MEM : 36.511463 GB ] [ VIRT MEM : 50.389488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 365106.414638 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41931914
* 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 0.8893365966873890
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.43911443
# PT2 -0.09266933 0.00018358
# rPT2 -0.09159605 0.00018145
#
# E+PT2 -263.53178375 0.00018358
# E+rPT2 -263.53071047 0.00018145
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 5.038138648793020E-003
E = -263.439114425771
Variance = 0.751015443142407
PT norm = 0.108247490512892
PT2 = -9.266932505702061E-002
rPT2 = -9.159604662187053E-002
E+PT2 = -263.531783750828 +/- 1.835783412558893E-004
E+rPT2 = -263.530710472393 +/- 1.814521719467966E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.08738277255
Vee = 296.443532189369
Vecp = 0.000000000000000E+000
T = 263.122691888459
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0939 -263.65314702
-0.0959 -263.62449433
-0.0971 -263.61964299
-0.0984 -263.61564857
-0.0999 -263.61029913
-0.1034 -263.60220646
-0.1087 -263.60468351
=========== ===================
* Number of unique beta determinants 4983878
* Number of unique alpha determinants 4961110
.. >>>>> [ RES MEM : 49.674648 GB ] [ VIRT MEM : 64.959000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 432524.045871 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) 125.9732737205923
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========

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#!/bin/bash
# localize.sh xyz basis ezfio charge multiplicity
XYZ=$1
BASIS=$2
EZFIO=${3%/}
CHARGE=${4:-0}
MULT=${5:-1}
./localize \
-b $BASIS \
-x $XYZ \
-i $EZFIO \
-c $CHARGE \
-m $MULT \
-o ${EZFIO}.mo \
-s "sp"
cp -r ${EZFIO} ${EZFIO}.localized
source ~/tmpdir/qp2/quantum_package.rc
qp set_file ${EZFIO}.localized
cat ${EZFIO}.mo | qp set mo_basis mo_coef

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pyridazine/cc-pvdz/pyridazine.ang Normal file
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@ -0,0 +1,12 @@
10
C 0.00000000 0.68872866 -1.22532499
C 0.00000000 -0.68872866 -1.22532499
C 0.00000000 1.31909013 0.01859220
C 0.00000000 -1.31909013 0.01859220
N 0.00000000 0.66797114 1.18061915
N 0.00000000 -0.66797114 1.18061915
H 0.00000000 2.39613649 0.10212978
H 0.00000000 -2.39613649 0.10212978
H 0.00000000 1.26479437 -2.13770502
H 0.00000000 -1.26479437 -2.13770502

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#!/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
./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
qp set_file ${INPUT}.localized
qp set determinants n_states 1
qp set determinants read_wf False
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.localized.nofci.out

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#!/bin/bash
# localize.sh xyz basis ezfio charge multiplicity
XYZ=$1
BASIS=$2
EZFIO=${3%/}
CHARGE=${4:-0}
MULT=${5:-1}
./localize \
-b $BASIS \
-x $XYZ \
-i $EZFIO \
-c $CHARGE \
-m $MULT \
-o ${EZFIO}.mo \
-s "sp"
cp -r ${EZFIO} ${EZFIO}.localized
source ~/tmpdir/qp2/quantum_package.rc
qp set_file ${EZFIO}.localized
cat ${EZFIO}.mo | qp set mo_basis mo_coef

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11
C 0.00000000 0.00000000 -1.40999871
C 0.00000000 1.19326807 -0.69888376
C 0.00000000 -1.19326807 -0.69888376
C 0.00000000 1.13984027 0.69147391
C 0.00000000 -1.13984027 0.69147391
N 0.00000000 0.00000000 1.39056622
H 0.00000000 0.00000000 -2.49052765
H 0.00000000 2.14723447 -1.20454197
H 0.00000000 -2.14723447 -1.20454197
H 0.00000000 2.05352021 1.27183288
H 0.00000000 -2.05352021 1.27183288

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#!/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
./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
qp set_file ${INPUT}.localized
qp set determinants n_states 1
qp set determinants read_wf False
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.localized.nofci.out

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#!/bin/bash
# localize.sh xyz basis ezfio charge multiplicity
XYZ=$1
BASIS=$2
EZFIO=${3%/}
CHARGE=${4:-0}
MULT=${5:-1}
./localize \
-b $BASIS \
-x $XYZ \
-i $EZFIO \
-c $CHARGE \
-m $MULT \
-o ${EZFIO}.mo \
-s "sp"
cp -r ${EZFIO} ${EZFIO}.localized
source ~/tmpdir/qp2/quantum_package.rc
qp set_file ${EZFIO}.localized
cat ${EZFIO}.mo | qp set mo_basis mo_coef

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10
C 0.00000000 0.00000000 1.27806007
C 0.00000000 -0.00000000 -1.37803506
C 0.00000000 1.18150751 -0.65019687
C 0.00000000 -1.18150751 -0.65019687
N 0.00000000 1.19707397 0.68591814
N 0.00000000 -1.19707397 0.68591814
H 0.00000000 0.00000000 2.35896753
H 0.00000000 0.00000000 -2.45602226
H 0.00000000 2.14395798 -1.14488415
H 0.00000000 -2.14395798 -1.14488415

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#!/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
./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
qp set_file ${INPUT}.localized
qp set determinants n_states 1
qp set determinants read_wf False
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.localized.nofci.out

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pyrrole/cc-pvdz/localize.sh Executable file
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#!/bin/bash
# localize.sh xyz basis ezfio charge multiplicity
XYZ=$1
BASIS=$2
EZFIO=${3%/}
CHARGE=${4:-0}
MULT=${5:-1}
./localize \
-b $BASIS \
-x $XYZ \
-i $EZFIO \
-c $CHARGE \
-m $MULT \
-o ${EZFIO}.mo \
-s "sp"
cp -r ${EZFIO} ${EZFIO}.localized
source ~/tmpdir/qp2/quantum_package.rc
qp set_file ${EZFIO}.localized
cat ${EZFIO}.mo | qp set mo_basis mo_coef

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pyrrole/cc-pvdz/pyrrole.ang Normal file
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10
C 0.00000000 1.12145687 0.33167012
C 0.00000000 -1.12145687 0.33167012
C 0.00000000 0.71210775 -0.98166028
C 0.00000000 -0.71210775 -0.98166028
N 0.00000000 0.00000000 1.11621673
H 0.00000000 0.00000000 2.11807071
H 0.00000000 2.10426477 0.76640842
H 0.00000000 -2.10426477 0.76640842
H 0.00000000 1.35853844 -1.84067536
H 0.00000000 -1.35853844 -1.84067536

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Date: 05/12/2020 15:34:35
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyrrole.localized
Task server running : tcp://172.28.0.62:41279
* mo_num 95
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033183 s ] [ CPU TIME: 2.173359 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035175 s ] [ CPU TIME: 2.299192 s ] <<<<< ..
* N_int 2
MO map initialized: 10399080
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039215 s ] [ CPU TIME: 2.563368 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049756 s ] [ CPU TIME: 3.279700 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056508 s ] [ CPU TIME: 3.730015 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011383 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060083 s ] [ CPU TIME: 3.970083 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079170 s ] [ CPU TIME: 5.253501 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097991 s ] [ CPU TIME: 6.509082 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102976 s ] [ CPU TIME: 6.846439 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104329 s ] [ CPU TIME: 6.938780 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013119 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.251189 s ] [ CPU TIME: 16.449302 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.254966 s ] [ CPU TIME: 16.706459 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.269458 s ] [ CPU TIME: 17.682634 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.272475 s ] [ CPU TIME: 17.888549 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.121457 0.331670
C 6.000000 0.000000 -1.121457 0.331670
C 6.000000 0.000000 0.712108 -0.981660
C 6.000000 0.000000 -0.712108 -0.981660
N 7.000000 0.000000 0.000000 1.116217
H 1.000000 0.000000 0.000000 2.118071
H 1.000000 0.000000 2.104265 0.766408
H 1.000000 0.000000 -2.104265 0.766408
H 1.000000 0.000000 1.358539 -1.840675
H 1.000000 0.000000 -1.358539 -1.840675
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 79.6760711669922 MB
Number of AO integrals : 6724568
cpu time : 256.912249000000 s
wall time : 4.11916089057922 s ( x 62.3700447310942 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.098827 GB ] [ VIRT MEM : 5.154263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.248511 s ] [ CPU TIME: 264.317831 s ] <<<<< ..
Buffers : 29.57607 MB / core
5.000000 % in 4.13512706756592 s 116.679328918457 MB
Molecular integrals provided:
Size of MO map 116.702827453613 MB
Number of MO integrals: 6098072
cpu time : 320.764738000000 s
wall time : 5.08996415138245 s ( x 63.0190564137627 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.701355 GB ] [ VIRT MEM : 5.826534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.329487 s ] [ CPU TIME: 585.734179 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.701355 GB ] [ VIRT MEM : 5.826534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.340922 s ] [ CPU TIME: 586.544630 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83884245
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.326447 GB ] [ VIRT MEM : 6.451538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.823631 s ] [ CPU TIME: 598.515134 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.326447 GB ] [ VIRT MEM : 6.451538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.824252 s ] [ CPU TIME: 598.515594 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.826271 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.196006 s ] [ CPU TIME: 601.878849 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.826511 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.265844 s ] [ CPU TIME: 605.617834 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.826511 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.266633 s ] [ CPU TIME: 605.674935 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.827000 GB ] [ VIRT MEM : 11.451546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.267774 s ] [ CPU TIME: 605.749628 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.270005 s ] [ CPU TIME: 605.905994 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.270776 s ] [ CPU TIME: 605.961304 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.272631 s ] [ CPU TIME: 606.093096 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.273477 s ] [ CPU TIME: 606.153536 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.550022 GB ] [ VIRT MEM : 13.351082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.755983 s ] [ CPU TIME: 635.799028 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.550022 GB ] [ VIRT MEM : 13.351082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.785357 s ] [ CPU TIME: 636.444840 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.552906 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.813646 s ] [ CPU TIME: 638.330027 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.552906 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.814874 s ] [ CPU TIME: 638.416136 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.553539 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.842810 s ] [ CPU TIME: 639.137402 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.553539 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.845012 s ] [ CPU TIME: 639.291690 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.863699 s ] [ CPU TIME: 640.600928 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.864586 s ] [ CPU TIME: 640.663361 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.876727 s ] [ CPU TIME: 641.511509 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.877556 s ] [ CPU TIME: 641.569806 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.877919 s ] [ CPU TIME: 641.595676 s ] <<<<< ..
* Nuclear repulsion energy 161.2755758544908
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.888063 s ] [ CPU TIME: 642.304265 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.853744 s ] [ CPU TIME: 657.700167 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.854423 s ] [ CPU TIME: 657.700658 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.862154 s ] [ CPU TIME: 657.701327 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.241402 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.880758 s ] [ CPU TIME: 657.743025 s ] <<<<< ..
* Energy of state 1 -208.8274218713062
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 23.105091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.391119 s ] [ CPU TIME: 675.415385 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 23.105091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.392048 s ] [ CPU TIME: 675.481080 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.393664 s ] [ CPU TIME: 675.594757 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.394061 s ] [ CPU TIME: 675.622871 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.394441 s ] [ CPU TIME: 675.649990 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8274218713062
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 90
Active MOs:
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.243923 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.742959 s ] [ CPU TIME: 693.195663 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.243248 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.267419 s ] [ CPU TIME: 706.441915 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.243248 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.242338 s ] [ CPU TIME: 737.253411 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.243279 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.351993 s ] [ CPU TIME: 739.226604 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2250047640542216E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.82742187
# PT2 -0.62735499 0.00000000
# rPT2 -0.53132500 0.00000000
#
# E+PT2 -209.45477687 0.00000000
# E+rPT2 -209.35874687 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.827421871306
Variance = 2.29443166924782
PT norm = 0.425131536683903
PT2 = -0.627354994846997
rPT2 = -0.531325001786831
E+PT2 = -209.454776866153 +/- 0.000000000000000E+000
E+rPT2 = -209.358746873093 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.243279 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.353807 s ] [ CPU TIME: 739.356784 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 161.275575854491
Ven = -810.058171854217
Vee = 231.185390032182
Vecp = 0.000000000000000E+000
T = 208.769784096238
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.422851 s ] [ CPU TIME: 744.241434 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.440649 s ] [ CPU TIME: 745.494459 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.444051 s ] [ CPU TIME: 745.729192 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.243729 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.448316 s ] [ CPU TIME: 792.230391 s ] <<<<< ..
* Energy of state 1 -208.8586920981080
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.243900 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.005236 s ] [ CPU TIME: 813.122551 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.243900 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.005621 s ] [ CPU TIME: 813.150804 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8586920981080
.. >>>>> [ RES MEM : 12.681313 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.713541 s ] [ CPU TIME: 844.626383 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.681313 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.713859 s ] [ CPU TIME: 844.626650 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4932375065982342E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -209.4465648759 0.00 2.1886356982 0.1668771052 0.3555
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.681423 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.316815 s ] [ CPU TIME: 891.563196 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.681423 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.317115 s ] [ CPU TIME: 891.563447 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5633765253928816E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.85869210
# PT2 -0.58787278 0.00000000
# rPT2 -0.50380008 0.00000000
#
# E+PT2 -209.44656488 0.00000000
# E+rPT2 -209.36249218 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.858692098108
Variance = 2.18863569816802
PT norm = 0.408505942664104
PT2 = -0.587872777760325
rPT2 = -0.503800078984026
E+PT2 = -209.446564875868 +/- 0.000000000000000E+000
E+rPT2 = -209.362492177092 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.098481001099
Vee = 231.139558416770
Vecp = 0.000000000000000E+000
T = 208.824654631730
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5313 -209.43104403
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.681431 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.566114 s ] [ CPU TIME: 943.080786 s ] <<<<< ..
* Energy of state 1 -208.8922658105512
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.116950 s ] [ CPU TIME: 963.723990 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.117333 s ] [ CPU TIME: 963.752132 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8922658105512
.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.756845 s ] [ CPU TIME: 993.173138 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.757131 s ] [ CPU TIME: 993.173384 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1

9502
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pyrrole/cc-pvdz/run_loc.sh Executable file
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@ -0,0 +1,17 @@
#!/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
./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
qp set_file ${INPUT}.localized
qp set determinants n_states 1
qp set determinants read_wf False
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.localized.nofci.out

8324
pyrrole/cc-pvdz/slurm-508625.out Normal file
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