Сижу и чешу голову, как так?
1. Понятно, что случай экзотический, но зацените расходимость волновой функции для OLYP/BLYP:
Код: Выделить всё
$system memory=512 disk=-1024 path=/tmp $end
$control theory=DFT basis="basis.in" task=hessian $end
$dft functional=OLYP $end
$grid acc=1e-12 $end
$scf restrict=0 procedure=BFGS iterations=999,999 convergence=1e-10 $end
$thermo sigma=1 temperature=203, 223, 248, 263, 273, 283, 298 $end
$molecule charge=+1 mult=2 cartesian
set=L2
29 0.04459645 0.22307433 -0.28240287
6 -0.46518320 -2.12769055 1.71154797
8 -0.76809019 -3.32672954 1.66964221
8 -0.36172742 -1.53005219 0.55938715
6 2.64500189 0.51072079 -1.80834329
1 2.14862943 0.07303440 -2.67661977
1 2.52705979 1.59568989 -1.84014320
7 2.02093148 -0.02208108 -0.55972862
1 2.53056455 0.34908697 0.24219915
1 2.16631603 -1.03154075 -0.52025932
6 -2.21985984 1.73293698 -1.61125588
1 -1.60667348 2.63421988 -1.67266536
1 -2.05648565 1.12950528 -2.50626302
7 -1.82813275 0.94491810 -0.40379649
1 -2.42919874 0.12299018 -0.33410239
1 -2.03960657 1.49723840 0.42734739
1 -3.27442741 2.02308679 -1.56801319
6 -0.23138851 -1.40670919 3.01200604
1 -0.93167830 -0.57072836 3.11374068
1 -0.36806300 -2.08681965 3.85461640
1 0.78591299 -1.00212979 3.04413199
1 3.71150279 0.26797923 -1.85102522
$endКод: Выделить всё
date: Mon Jun 22 19:07:00 2015
parallel on 4 processors
node 0: 'n4413.nodes'
node 1: 'n4413.nodes'
node 2: 'n4413.nodes'
node 3: 'n4413.nodes'
Memory: 512m + 1024m (512m + 1024m)
molecule input: ''
22 atoms, 95 electrons
Atomic Coordinates:
29 0.04459645 0.22307433 -0.28240287
6 -0.46518320 -2.12769055 1.71154797
8 -0.76809019 -3.32672954 1.66964221
8 -0.36172742 -1.53005219 0.55938715
6 2.64500189 0.51072079 -1.80834329
1 2.14862943 0.07303440 -2.67661977
1 2.52705979 1.59568989 -1.84014320
7 2.02093148 -0.02208108 -0.55972862
1 2.53056455 0.34908697 0.24219915
1 2.16631603 -1.03154075 -0.52025932
6 -2.21985984 1.73293698 -1.61125588
1 -1.60667348 2.63421988 -1.67266536
1 -2.05648565 1.12950528 -2.50626302
7 -1.82813275 0.94491810 -0.40379649
1 -2.42919874 0.12299018 -0.33410239
1 -2.03960657 1.49723840 0.42734739
1 -3.27442741 2.02308679 -1.56801319
6 -0.23138851 -1.40670919 3.01200604
1 -0.93167830 -0.57072836 3.11374068
1 -0.36806300 -2.08681965 3.85461640
1 0.78591299 -1.00212979 3.04413199
1 3.71150279 0.26797923 -1.85102522
#
formula: H13C4N2O2Cu
internuclear distances:
Cu1 | O2 : 1.98675 N1 : 2.01070 N2 : 2.01070
C1 | O1 : 1.23742 O2 : 1.30206 C4 : 1.50521
O1 | C1 : 1.23742
O2 | Cu1 : 1.98675 C1 : 1.30206
C2 | H1 : 1.09172 H2 : 1.09182 N1 : 1.49412 H13 : 1.09461
H1 | C2 : 1.09172
H2 | C2 : 1.09182
N1 | Cu1 : 2.01070 C2 : 1.49412 H3 : 1.02009 H4 : 1.02064
H3 | N1 : 1.02009
H4 | N1 : 1.02064
C3 | H5 : 1.09182 H6 : 1.09172 N2 : 1.49412 H9 : 1.09461
H5 | C3 : 1.09182
H6 | C3 : 1.09172
N2 | Cu1 : 2.01070 C3 : 1.49412 H7 : 1.02064 H8 : 1.02009
H7 | N2 : 1.02064
H8 | N2 : 1.02009
H9 | C3 : 1.09461
C4 | C1 : 1.50521 H10 : 1.09527 H11 : 1.09143 H12 : 1.09527
H10 | C4 : 1.09527
H11 | C4 : 1.09143
H12 | C4 : 1.09527
H13 | C2 : 1.09461
largest = 7.39886
atom 6 core = 1, 0
atom 7 core = 1, 0
atom 8 core = 1, 0
atom 29 core = 2, 1, 0
at.d.=0
Basis set input: 'basis.in'
1 29 Cu : 84/234 : {8,7,5,3,1}/{23,18,13,8,4}
2 6 C : 30/70 : {4,3,2,1}/{12,8,4,2}
3 8 O : 30/70 : {4,3,2,1}/{12,8,4,2}
4 8 O : 30/70 : {4,3,2,1}/{12,8,4,2}
5 6 C : 30/70 : {4,3,2,1}/{12,8,4,2}
6 1 H : 14/30 : {3,2,1}/{8,4,2}
7 1 H : 14/30 : {3,2,1}/{8,4,2}
8 7 N : 30/70 : {4,3,2,1}/{12,8,4,2}
9 1 H : 14/30 : {3,2,1}/{8,4,2}
10 1 H : 14/30 : {3,2,1}/{8,4,2}
11 6 C : 30/70 : {4,3,2,1}/{12,8,4,2}
12 1 H : 14/30 : {3,2,1}/{8,4,2}
13 1 H : 14/30 : {3,2,1}/{8,4,2}
14 7 N : 30/70 : {4,3,2,1}/{12,8,4,2}
15 1 H : 14/30 : {3,2,1}/{8,4,2}
16 1 H : 14/30 : {3,2,1}/{8,4,2}
17 1 H : 14/30 : {3,2,1}/{8,4,2}
18 6 C : 30/70 : {4,3,2,1}/{12,8,4,2}
19 1 H : 14/30 : {3,2,1}/{8,4,2}
20 1 H : 14/30 : {3,2,1}/{8,4,2}
21 1 H : 14/30 : {3,2,1}/{8,4,2}
22 1 H : 14/30 : {3,2,1}/{8,4,2}
Basis set input: 'basis.in'
1 29 Cu : 305/598 : {15,14,13,9,7,4,1}/{23,22,20,17,14,9,5}
2 6 C : 80/156 : {7,6,5,3,1}/{12,10,9,6,3}
3 8 O : 80/156 : {7,6,5,3,1}/{12,10,9,6,3}
4 8 O : 80/156 : {7,6,5,3,1}/{12,10,9,6,3}
5 6 C : 80/156 : {7,6,5,3,1}/{12,10,9,6,3}
6 1 H : 14/41 : {3,2,1}/{8,6,3}
7 1 H : 14/41 : {3,2,1}/{8,6,3}
8 7 N : 80/156 : {7,6,5,3,1}/{12,10,9,6,3}
9 1 H : 14/41 : {3,2,1}/{8,6,3}
10 1 H : 14/41 : {3,2,1}/{8,6,3}
11 6 C : 80/156 : {7,6,5,3,1}/{12,10,9,6,3}
12 1 H : 14/41 : {3,2,1}/{8,6,3}
13 1 H : 14/41 : {3,2,1}/{8,6,3}
14 7 N : 80/156 : {7,6,5,3,1}/{12,10,9,6,3}
15 1 H : 14/41 : {3,2,1}/{8,6,3}
16 1 H : 14/41 : {3,2,1}/{8,6,3}
17 1 H : 14/41 : {3,2,1}/{8,6,3}
18 6 C : 80/156 : {7,6,5,3,1}/{12,10,9,6,3}
19 1 H : 14/41 : {3,2,1}/{8,6,3}
20 1 H : 14/41 : {3,2,1}/{8,6,3}
21 1 H : 14/41 : {3,2,1}/{8,6,3}
22 1 H : 14/41 : {3,2,1}/{8,6,3}
+---------------------------------------
| Number of atoms 22
| Charge of molecule 1
| Spin multiplicity 2
| Number of alpha electrons 48
| Number of beta electrons 47
| Number of core electrons 13
| Theoretical Method DFT
| Approximation to E(xc) OLYP
| Dimension of wavefunction basis 506
| Dimension of auxiliary basis 1127
| Hamiltonian: non-relativistic
+---------------------------------------
scf options: conv=1.0e-10, 1.0e-03; iter=999,999
cut-off for S,T,V integrals: 1.0e-10 (1.0e-06)
grid: accuracy=1.0e-12,1.0e-05, cut=1.0e-14,1.0e-07, t=0
ANALYTICAL COMPUTATION OF SECOND DERIVATIVES
Initial Guess
time: atomic calculations : 0.2 [ 0.2 0.0 0.0 0.0 ] 25.0% 0.2
time: Orthogonalize : 0.3 [ 0.1 0.1 0.1 0.1 ] 99.0% 0.1
time: Initial Guess : 1.7 [ 0.4 0.4 0.4 0.4 ] 98.8% 0.4
SCF Equations:
time: One-Electron Integrals : 0.5 [ 0.2 0.1 0.1 0.1 ] 50.8% 0.2
time: Inversion of V-Matrix : 0.6 [ 0.6 0.0 0.0 0.0 ] 25.0% 0.6
time: Orthogonalize : 0.5 [ 0.1 0.1 0.1 0.1 ] 99.0% 0.1
it. energy energy change gradient time
Grid: 33008 points
0 -2058.5092614406 0.0000000000 0.18800322 16.8
1 -2060.1895711718 -1.6803097312 0.19010367 22.9
2 -2060.6522458788 -0.4626747070 0.11592766 29.0
3 -2060.8706185313 -0.2183726525 0.05687927 35.1
4 -2060.9583954848 -0.0877769535 0.04255558 41.2
5 -2060.9964105863 -0.0380151015 0.03086957 47.2
6 -2061.0305663669 -0.0341557806 0.02425077 53.2
7 -2061.0506079677 -0.0200416008 0.01065420 59.3
8 -2061.0558670370 -0.0052590693 0.00516560 65.3
9 -2061.0581204437 -0.0022534067 0.00737022 71.4
10 -2061.0587731923 -0.0006527486 0.00187670 77.4
11 -2061.0590844741 -0.0003112818 0.00092821 83.5
12 -2061.0591687307 -0.0000842566 0.00069507 89.6
13 -2061.0591927962 -0.0000240654 0.00044814 95.7
14 -2061.0592009946 -0.0000081984 0.00030185 101.8
15 -2061.0592033829 -0.0000023883 0.00024716 107.9
16 -2061.0592044449 -0.0000010621 0.00017475 113.9
17 -2061.0592048588 -0.0000004139 0.00011750 119.9
18 -2061.0592050502 -0.0000001914 0.00006995 126.0
19 -2061.0592051518 -0.0000001016 0.00004048 132.0
20 -2061.0592052229 -0.0000000711 0.00005143 138.1
21 -2061.0592053215 -0.0000000986 0.00007323 144.1
22 -2061.0592057157 -0.0000003942 0.00016127 150.2
23 -2061.0591104787 0.0000952370 0.00704163 156.3
24 -2061.0592063410 -0.0000958623 0.00086056 162.3
25 -2061.0592121815 -0.0000058405 0.00135957 168.4
26 -2061.0592046400 0.0000075415 0.00017744 174.5
27 -2061.0592048992 -0.0000002593 0.00007847 180.6
28 -2061.0592050164 -0.0000001172 0.00008442 186.7
29 -2061.0592050933 -0.0000000769 0.00004920 192.7
30 -2061.0592051036 -0.0000000103 0.00002086 198.8
31 -2061.0592051115 -0.0000000078 0.00000858 204.9
Grid: 1084484 points
32 -2061.0584149064 0.0007902051 0.01021068 421.8
33 -2061.0587217580 -0.0003068516 0.00070822 458.2
34 -2061.0587543433 -0.0000325853 0.00065706 495.0
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179 -250.2838821701 -0.4080425055 7.42036913 5754.1
180 -227.2656320722 23.0182500979 6.62141713 5790.5
181 -224.2442736886 3.0213583836 7.52262512 5826.8
182 -273.8969042984 -49.6526306098 10.70879131 5863.2
183 -362.5785480343 -88.6816437359 11.34743287 5899.5
184 -408.2400933911 -45.6615453568 12.06990323 5936.2
185 -397.0480978675 11.1919955236 13.40157944 5972.6
186 -252.0564841284 144.9916137391 8.31537799 6009.0
187 -211.6732229424 40.3832611860 6.88517686 6045.3
188 -233.5855707825 -21.9123478401 6.07462320 6081.7
189 -239.4803075369 -5.8947367545 6.10447318 6118.0
190 -241.4025888757 -1.9222813387 6.68569157 6154.4
191 -239.6359785499 1.7666103258 8.43788890 6190.7
192 -244.9494760997 -5.3134975498 12.98419539 6227.1
193 -322.4595491763 -77.5100730766 8.24106550 6263.8
194 -353.1189863416 -30.6594371653 9.64527585 6300.2
195 -375.4490187041 -22.3300323626 11.05132419 6336.5
196 -355.0240701194 20.4249485847 11.39978341 6372.9
2. Если в строчке
Код: Выделить всё
$scf restrict=0 procedure=BFGS iterations=999,999 convergence=1e-10 $end3. Если в маленькую задачку:
Код: Выделить всё
$system memory=2048 disk=50 path=/tmp $end
$control theory=RIMP2 four=1 basis="basis4.in" task=energy $end
$grid acc=1e-9 $end
$scf restrict=0 conv=1e-10 $end
$molecule charge=0 mult=1 cartesian
set=L22
6 0.00019820 -0.27105963 -0.49946877
1 -0.49673873 -1.25135803 -0.51592016
1 -0.39133522 0.29616255 -1.35571802
7 -0.34535244 0.42674023 0.74301809
1 0.12520784 1.33341575 0.76638407
1 0.02808578 -0.09223403 1.54003954
1 1.07993460 -0.44166690 -0.67833465
$endКод: Выделить всё
$integral direct=1 $end4. При распараллеливании RI-MP2-задачи, если в выходном файле в секции
Код: Выделить всё
time: integral estimates : 6.1 [ 0.8 0.8 0.8 0.8 0.8 0.8 0.8 0.8 ] 99.9% 0.8
2892490 blocks, 103625770 integrals on node 0
3681560 blocks, 91256706 integrals on node 1
3384450 blocks, 99587430 integrals on node 2
3284560 blocks, 94073242 integrals on node 3
3050281 blocks, 86236315 integrals on node 4
3839829 blocks, 104329957 integrals on node 5
3357365 blocks, 80347849 integrals on node 6
3755357 blocks, 94130627 integrals on node 7
27245892 blocks, 753587896 integrals total5. Как и в первом случае, что-то не то со сходимостью волновой функции
Код: Выделить всё
$system memory=2048 disk=50 path=/tmp $end
$control theory=CCSD basis="basis.in" task=energy $end
$grid acc=1e-12 $end
$scf restrict=0 conv=1e-10 $end
$integral direct=1 $end
$molecule charge=0 mult=1 cartesian
set=L1
6 0.00026675 -0.27111030 -0.49955320
1 -0.49683616 -1.25150073 -0.51602882
1 -0.39142200 0.29615992 -1.35590184
7 -0.34459943 0.42669508 0.74303037
1 0.12484289 1.33388853 0.76664448
1 0.02769118 -0.09223271 1.54055607
1 1.08005679 -0.44189984 -0.67874718
$endКод: Выделить всё
+---------------------------------------
| Number of atoms 7
| Charge of molecule 0
| Spin multiplicity 1
| Number of alpha electrons 9
| Number of beta electrons 9
| Number of core electrons 2
| Theoretical Method CCSD
| Dimension of wavefunction basis 53
| Hamiltonian: non-relativistic
+---------------------------------------
scf options: conv=1.0e-10, 1.0e-03; iter=48,16
cut-off for S,T,V integrals: 1.0e-10 (1.0e-08)
grid: accuracy=1.0e-12,1.0e-05, cut=1.0e-14,1.0e-07, t=0
Initial Guess
time: atomic calculations : 0.0 [ 0.0 0.0 0.0 0.0 ] 11.6% 0.0
time: Orthogonalize : 0.0 [ 0.0 0.0 0.0 0.0 ] 100.0% 0.0
time: Initial Guess : 0.0 [ 0.0 0.0 0.0 0.0 ] 48.2% 0.0
S,T,V Integrals:
time: One-Electron Integrals : 0.0 [ 0.0 0.0 0.0 0.0 ] 48.2% 0.0
s=8.1e-03
time: integral estimates : 0.0 [ 0.0 0.0 0.0 0.0 ] 54.3% 0.0
Hartree-Fock Equations:
it. energy change gradient change time integrals
0 -94.8019682040 0.0000000000 0.24708204 0.20337853 11.6 778673
1 -95.1835622499 -0.3815940460 0.06346461 0.04518073 23.7 1098143
2 -95.2351408142 -0.0515785643 0.05250557 0.01961141 35.9 1098143
3 -95.2280700144 0.0070707998 0.08452344 0.02597188 48.0 1098143
4 -95.2332076598 -0.0051376454 0.07810973 0.01866356 60.1 1098143
5 -95.2339566551 -0.0007489953 0.08194613 0.01049089 72.3 1098143
6 -95.2358510458 -0.0018943907 0.04106633 0.01426889 84.4 1098143
7 -95.2307519293 0.0050991165 0.13714784 0.01388675 96.6 1098143
8 -95.2371963532 -0.0064444239 0.06832694 0.01575085 108.7 1098143
9 -95.2319596980 0.0052366552 0.15520936 0.01829672 120.8 1098143
10 -95.2353088392 -0.0033491412 0.15828749 0.04350820 133.0 1098143
11 -95.2265722236 0.0087366156 0.55515762 0.02699868 145.1 1098143
12 -95.2314853777 -0.0049131541 0.26468863 0.10856317 157.2 1098143
13 -95.0670218203 0.1644635575 2.03889069 0.10645599 169.4 1098143
14 -95.2264108890 -0.1593890688 0.47033245 0.40483911 181.5 1098143
15 -93.4932543477 1.7331565413 4.17203101 0.35298942 193.7 1098143
16 -95.2094887139 -1.7162343661 1.05287074 0.50000000 205.8 1098143
17 -93.7957182303 1.4137704836 5.62765652 0.30124344 217.9 1098143
18 -94.9739161084 -1.1781978781 2.69499673 0.50000000 230.1 1098143
19 -94.9225973155 0.0513187930 3.54065147 0.32070180 242.2 1098143
20 -93.9389850367 0.9836122787 7.70816603 0.50000000 254.3 1098143
21 -92.4348779515 1.5041070852 14.47537716 0.50000000 266.5 1098143
22 -92.4499015888 -0.0150236373 15.67997110 0.50000000 278.6 1098143
23 -92.5105947445 -0.0606931558 17.02586858 0.50000000 290.8 1098143
24 -92.9553301332 -0.4447353887 17.23387278 0.50000000 303.0 1098143
25 -93.2822480489 -0.3269179157 16.77084738 0.50000000 315.3 1098143
26 -90.8637262006 2.4185218483 45.57793628 0.50000000 327.5 1098143
27 -88.0716577543 2.7920684463 52.00835988 0.50000000 339.7 1098143
28 -88.2481188880 -0.1764611337 22.96475996 0.50000000 351.8 1098143
29 -88.8839520879 -0.6358331999 36.30091367 0.50000000 363.9 1098143
30 -90.3132740882 -1.4293220003 29.75348956 0.50000000 376.0 1098143
31 -91.0864287095 -0.7731546213 28.72370083 0.50000000 388.2 1098143
32 -89.9957483371 1.0906803724 47.31570398 0.50000000 400.3 1098143
33 -89.9555850425 0.0401632947 26.50083353 0.50000000 412.4 1098143
34 -89.3892971584 0.5662878840 49.71428643 0.50000000 424.5 1098143
35 -87.7926069004 1.5966902580 56.79818831 0.50000000 436.7 1098143
36 -87.6600384257 0.1325684747 45.00956371 0.50000000 448.8 1098143
37 -88.0419908736 -0.3819524479 46.37593625 0.50000000 460.9 1098143
38 -85.9678935781 2.0740972955 69.01214649 0.50000000 473.0 1098143
39 -86.2436748473 -0.2757812692 58.86736273 0.50000000 485.1 1098143
40 -84.8225876958 1.4210871515 79.81572563 0.50000000 497.3 1098143
41 -83.6972602982 1.1253273976 66.28579254 0.50000000 509.4 1098143
42 -83.6850388821 0.0122214160 39.09181081 0.50000000 521.5 1098143
43 -85.2033839375 -1.5183450553 43.72843676 0.50000000 533.7 1098143
44 -86.1225513159 -0.9191673785 38.43677550 0.50000000 545.8 1098143
45 -82.7307640700 3.3917872459 66.41290777 0.50000000 558.0 1098143
46 -81.2822687234 1.4484953466 96.91739045 0.50000000 570.1 1098143
47 -81.3106478227 -0.0283790993 117.09411778 0.50000000 582.2 1098143
