请问这样一个分子的激发态的优化和频率计算大概得几天啊

bomsaude · 发表于 Post on 2015-2-13 20:12:47

本帖最后由 bomsaude 于 2015-2-13 12:23 编辑

想试一个分子的激发态的优化和频率计算，双核CPU运算快两天了（大约5000分钟了），不知道何时能完？

分子是3个苯环连在一起的那个分子，但不是蒽，叫啥名字忘了，计算的的一些信息如下：

-----------------------------------------------------------
#p td b3lyp/6-31g(d) opt freq=saveNM scrf=(solvent=ethanol)
-----------------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,8,3;
4//1;
5/5=2,38=5,53=4/2;
8/6=1,10=2/1;
9/15=2,42=1/14;
10/5=4/2;
6/7=2,8=2,9=2,10=2/1;
7/12=6,13=5,92=1/1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,8,3;
4/5=5,16=3/1;
5/5=2,38=5,53=4/2;
8/6=1,10=2/1;
9/15=2,42=1,49=4/14;
10/5=4/2;
7/12=6,13=5,92=1/1,2,3,16;
1/14=-1,18=20,19=15/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
Leave Link 1 at Wed Feb 11 18:30:55 2015, MaxMem= 0 cpu: 0.1
------------------
excited state
------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -5.30517 -3.35493 -0.00395
C -3.94824 -3.38606 -0.00518
C -3.22148 -2.18978 -0.00375
C -3.90238 -0.97132 -0.00106
C -5.30167 -0.95781 0.00017
C -5.98931 -2.12758 -0.00125
C -1.81836 -2.21165 -0.005
C -3.17801 0.22397 0.00037
C -1.78277 0.18424 -0.0009
C -1.11405 -1.04946 -0.00361
C -1.05862 1.3821 0.00054
H 0.01117 1.36088 -0.00042
C -1.71417 2.57058 0.00315
C -3.11879 2.60906 0.00444
C -3.83754 1.45815 0.00307
H -1.30052 -3.14799 -0.00706
H -5.85769 -4.27124 -0.00505
H -3.43435 -4.32458 -0.00724
H -5.82855 -0.02653 0.00223
H -7.05924 -2.11532 -0.0003
H -0.04436 -1.07521 -0.00457
H -1.15758 3.48442 0.00425
H -3.6248 3.55185 0.0065
H -4.90693 1.49423 0.00406
NAtoms= 24 NQM= 24 NQMF= 0 NMic= 0 NMicF= 0 NTot= 24.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 0 0
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 12 1 12 12 12 1 1 1 1 1
AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 0 0 0 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
Atom 21 22 23 24
IAtWgt= 1 1 1 1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460
Leave Link 101 at Wed Feb 11 18:30:55 2015, MaxMem= 655360000 cpu: 0.3
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3573 estimate D2E/DX2 !
! R2 R(1,6) 1.4051 estimate D2E/DX2 !
! R3 R(1,17) 1.07 estimate D2E/DX2 !
! R4 R(2,3) 1.3997 estimate D2E/DX2 !
! R5 R(2,18) 1.07 estimate D2E/DX2 !
! R6 R(3,4) 1.3958 estimate D2E/DX2 !
! R7 R(3,7) 1.4033 estimate D2E/DX2 !
! R8 R(4,5) 1.3994 estimate D2E/DX2 !
! R9 R(4,8) 1.3977 estimate D2E/DX2 !
! R10 R(5,6) 1.3569 estimate D2E/DX2 !
! R11 R(5,19) 1.07 estimate D2E/DX2 !
! R12 R(6,20) 1.07 estimate D2E/DX2 !
! R13 R(7,10) 1.3589 estimate D2E/DX2 !
! R14 R(7,16) 1.07 estimate D2E/DX2 !
! R15 R(8,9) 1.3958 estimate D2E/DX2 !
! R16 R(8,15) 1.3994 estimate D2E/DX2 !
! R17 R(9,10) 1.4033 estimate D2E/DX2 !
! R18 R(9,11) 1.3997 estimate D2E/DX2 !
! R19 R(10,21) 1.07 estimate D2E/DX2 !
! R20 R(11,12) 1.07 estimate D2E/DX2 !
! R21 R(11,13) 1.3573 estimate D2E/DX2 !
! R22 R(13,14) 1.4051 estimate D2E/DX2 !
! R23 R(13,22) 1.07 estimate D2E/DX2 !
! R24 R(14,15) 1.3569 estimate D2E/DX2 !
! R25 R(14,23) 1.07 estimate D2E/DX2 !
! R26 R(15,24) 1.07 estimate D2E/DX2 !
! A1 A(2,1,6) 120.4502 estimate D2E/DX2 !
! A2 A(2,1,17) 119.7749 estimate D2E/DX2 !
! A3 A(6,1,17) 119.7749 estimate D2E/DX2 !
! A4 A(1,2,3) 119.9649 estimate D2E/DX2 !
! A5 A(1,2,18) 120.0176 estimate D2E/DX2 !
! A6 A(3,2,18) 120.0176 estimate D2E/DX2 !
! A7 A(2,3,4) 119.5236 estimate D2E/DX2 !
! A8 A(2,3,7) 120.3859 estimate D2E/DX2 !
! A9 A(4,3,7) 120.0905 estimate D2E/DX2 !
! A10 A(3,4,5) 119.7503 estimate D2E/DX2 !
! A11 A(3,4,8) 119.586 estimate D2E/DX2 !
! A12 A(5,4,8) 120.6637 estimate D2E/DX2 !
! A13 A(4,5,6) 119.8958 estimate D2E/DX2 !
! A14 A(4,5,19) 120.0521 estimate D2E/DX2 !
! A15 A(6,5,19) 120.0521 estimate D2E/DX2 !
! A16 A(1,6,5) 120.4153 estimate D2E/DX2 !
! A17 A(1,6,20) 119.7924 estimate D2E/DX2 !
! A18 A(5,6,20) 119.7924 estimate D2E/DX2 !
! A19 A(3,7,10) 120.3235 estimate D2E/DX2 !
! A20 A(3,7,16) 119.8382 estimate D2E/DX2 !
! A21 A(10,7,16) 119.8382 estimate D2E/DX2 !
! A22 A(4,8,9) 119.586 estimate D2E/DX2 !
! A23 A(4,8,15) 120.6637 estimate D2E/DX2 !
! A24 A(9,8,15) 119.7503 estimate D2E/DX2 !
! A25 A(8,9,10) 120.0905 estimate D2E/DX2 !
! A26 A(8,9,11) 119.5236 estimate D2E/DX2 !
! A27 A(10,9,11) 120.3859 estimate D2E/DX2 !
! A28 A(7,10,9) 120.3235 estimate D2E/DX2 !
! A29 A(7,10,21) 119.8382 estimate D2E/DX2 !
! A30 A(9,10,21) 119.8382 estimate D2E/DX2 !
! A31 A(9,11,12) 120.0176 estimate D2E/DX2 !
! A32 A(9,11,13) 119.9649 estimate D2E/DX2 !
! A33 A(12,11,13) 120.0176 estimate D2E/DX2 !
! A34 A(11,13,14) 120.4502 estimate D2E/DX2 !
! A35 A(11,13,22) 119.7749 estimate D2E/DX2 !
! A36 A(14,13,22) 119.7749 estimate D2E/DX2 !
! A37 A(13,14,15) 120.4153 estimate D2E/DX2 !
! A38 A(13,14,23) 119.7924 estimate D2E/DX2 !
! A39 A(15,14,23) 119.7924 estimate D2E/DX2 !
! A40 A(8,15,14) 119.8958 estimate D2E/DX2 !
! A41 A(8,15,24) 120.0521 estimate D2E/DX2 !
! A42 A(14,15,24) 120.0521 estimate D2E/DX2 !
! D1 D(6,1,2,3) -0.0002 estimate D2E/DX2 !
! D2 D(6,1,2,18) 179.9998 estimate D2E/DX2 !
! D3 D(17,1,2,3) 179.9999 estimate D2E/DX2 !
! D4 D(17,1,2,18) -0.0001 estimate D2E/DX2 !
! D5 D(2,1,6,5) 0.0003 estimate D2E/DX2 !
! D6 D(2,1,6,20) -179.9998 estimate D2E/DX2 !
! D7 D(17,1,6,5) -179.9998 estimate D2E/DX2 !
! D8 D(17,1,6,20) 0.0002 estimate D2E/DX2 !
! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 !
! D10 D(1,2,3,7) 179.9998 estimate D2E/DX2 !
! D11 D(18,2,3,4) 180.0 estimate D2E/DX2 !
! D12 D(18,2,3,7) -0.0001 estimate D2E/DX2 !
! D13 D(2,3,4,5) 0.0001 estimate D2E/DX2 !
! D14 D(2,3,4,8) 179.9999 estimate D2E/DX2 !
! D15 D(7,3,4,5) -179.9998 estimate D2E/DX2 !
! D16 D(7,3,4,8) 0.0 estimate D2E/DX2 !
! D17 D(2,3,7,10) -179.9999 estimate D2E/DX2 !
! D18 D(2,3,7,16) 0.0 estimate D2E/DX2 !
! D19 D(4,3,7,10) -0.0001 estimate D2E/DX2 !
! D20 D(4,3,7,16) 179.9999 estimate D2E/DX2 !
! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 !
! D22 D(3,4,5,19) 179.9998 estimate D2E/DX2 !
! D23 D(8,4,5,6) -179.9998 estimate D2E/DX2 !
! D24 D(8,4,5,19) 0.0 estimate D2E/DX2 !
! D25 D(3,4,8,9) 0.0 estimate D2E/DX2 !
! D26 D(3,4,8,15) -179.9997 estimate D2E/DX2 !
! D27 D(5,4,8,9) 179.9998 estimate D2E/DX2 !
! D28 D(5,4,8,15) 0.0001 estimate D2E/DX2 !
! D29 D(4,5,6,1) -0.0002 estimate D2E/DX2 !
! D30 D(4,5,6,20) 179.9999 estimate D2E/DX2 !
! D31 D(19,5,6,1) -179.9999 estimate D2E/DX2 !
! D32 D(19,5,6,20) 0.0001 estimate D2E/DX2 !
! D33 D(3,7,10,9) 0.0001 estimate D2E/DX2 !
! D34 D(3,7,10,21) 180.0 estimate D2E/DX2 !
! D35 D(16,7,10,9) -179.9999 estimate D2E/DX2 !
! D36 D(16,7,10,21) 0.0 estimate D2E/DX2 !
! D37 D(4,8,9,10) 0.0 estimate D2E/DX2 !
! D38 D(4,8,9,11) -179.9998 estimate D2E/DX2 !
! D39 D(15,8,9,10) 179.9998 estimate D2E/DX2 !
! D40 D(15,8,9,11) -0.0001 estimate D2E/DX2 !
! D41 D(4,8,15,14) 179.9997 estimate D2E/DX2 !
! D42 D(4,8,15,24) -0.0001 estimate D2E/DX2 !
! D43 D(9,8,15,14) 0.0 estimate D2E/DX2 !
! D44 D(9,8,15,24) -179.9998 estimate D2E/DX2 !
! D45 D(8,9,10,7) -0.0001 estimate D2E/DX2 !
! D46 D(8,9,10,21) -179.9999 estimate D2E/DX2 !
! D47 D(11,9,10,7) 179.9998 estimate D2E/DX2 !
! D48 D(11,9,10,21) -0.0001 estimate D2E/DX2 !
! D49 D(8,9,11,12) 179.9999 estimate D2E/DX2 !
! D50 D(8,9,11,13) 0.0 estimate D2E/DX2 !
! D51 D(10,9,11,12) 0.0001 estimate D2E/DX2 !
! D52 D(10,9,11,13) -179.9999 estimate D2E/DX2 !
! D53 D(9,11,13,14) 0.0002 estimate D2E/DX2 !
! D54 D(9,11,13,22) -179.9999 estimate D2E/DX2 !
! D55 D(12,11,13,14) -179.9997 estimate D2E/DX2 !
! D56 D(12,11,13,22) 0.0002 estimate D2E/DX2 !
! D57 D(11,13,14,15) -0.0003 estimate D2E/DX2 !
! D58 D(11,13,14,23) 179.9997 estimate D2E/DX2 !
! D59 D(22,13,14,15) 179.9998 estimate D2E/DX2 !
! D60 D(22,13,14,23) -0.0002 estimate D2E/DX2 !
! D61 D(13,14,15,8) 0.0002 estimate D2E/DX2 !
! D62 D(13,14,15,24) 180.0 estimate D2E/DX2 !
! D63 D(23,14,15,8) -179.9998 estimate D2E/DX2 !
! D64 D(23,14,15,24) 0.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 142 maximum allowed number of steps= 144.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Wed Feb 11 18:30:55 2015, MaxMem= 655360000 cpu: 0.0
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -5.305170 -3.354929 -0.003954
2 6 0 -3.948242 -3.386060 -0.005181
3 6 0 -3.221484 -2.189778 -0.003751
4 6 0 -3.902380 -0.971321 -0.001065
5 6 0 -5.301670 -0.957815 0.000171
6 6 0 -5.989310 -2.127581 -0.001246
7 6 0 -1.818362 -2.211654 -0.005000
8 6 0 -3.178008 0.223965 0.000369
9 6 0 -1.782772 0.184242 -0.000904
10 6 0 -1.114048 -1.049464 -0.003607
11 6 0 -1.058622 1.382104 0.000537
12 1 0 0.011167 1.360876 -0.000421
13 6 0 -1.714173 2.570578 0.003154
14 6 0 -3.118793 2.609063 0.004436
15 6 0 -3.837540 1.458148 0.003069
16 1 0 -1.300516 -3.147993 -0.007058
17 1 0 -5.857688 -4.271238 -0.005055
18 1 0 -3.434350 -4.324575 -0.007242
19 1 0 -5.828547 -0.026527 0.002234
20 1 0 -7.059240 -2.115323 -0.000295
21 1 0 -0.044358 -1.075206 -0.004574
22 1 0 -1.157579 3.484417 0.004248
23 1 0 -3.624798 3.551854 0.006503
24 1 0 -4.906930 1.494233 0.004057
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.357286 0.000000
3 C 2.387325 1.399739 0.000000
4 C 2.765757 2.415177 1.395802 0.000000
5 C 2.397120 2.779959 2.417627 1.399356 0.000000
6 C 1.405147 2.397862 2.768526 2.385836 1.356910
7 C 3.669456 2.432204 1.403293 2.425195 3.702104
8 C 4.163330 3.691283 2.414138 1.397650 2.430338
9 C 4.993298 4.175683 2.775945 2.414138 3.699586
10 C 4.783374 3.673191 2.396164 2.789427 4.188626
11 C 6.361813 5.575421 4.175683 3.691283 4.845480
12 H 7.106494 6.181451 4.801790 4.555764 5.796771
13 C 6.928704 6.361813 4.993298 4.163330 5.031868
14 C 6.352127 6.052237 4.799947 3.665132 4.181817
15 C 5.031868 4.845480 3.699586 2.430338 2.824989
16 H 4.009998 2.658407 2.146697 3.392290 4.561377
17 H 1.070000 2.104644 3.358876 3.835713 3.359755
18 H 2.107176 1.070000 2.145387 3.385764 3.849937
19 H 3.369305 3.849943 3.387693 2.145406 1.070000
20 H 2.147882 3.360521 3.838479 3.357753 2.104489
21 H 5.733522 4.536557 3.366957 3.859421 5.258624
22 H 7.998702 7.415615 6.037902 5.233313 6.075108
23 H 7.108264 6.945459 5.755789 4.531691 4.811346
24 H 4.865493 4.973572 4.051262 2.662349 2.483621
6 7 8 9 10
6 C 0.000000
7 C 4.171797 0.000000
8 C 3.665132 2.789427 0.000000
9 C 4.799947 2.396164 1.395802 0.000000
10 C 4.993047 1.358950 2.425195 1.403293 0.000000
11 C 6.052237 3.673191 2.415177 1.399739 2.432204
12 H 6.940825 4.013747 3.385764 2.145387 2.660049
13 C 6.352127 4.783374 2.765757 2.387325 3.669456
14 C 5.538565 4.993047 2.385836 2.768526 4.171797
15 C 4.181817 4.188626 1.399356 2.417627 3.702104
16 H 4.798548 1.070000 3.859421 3.366957 2.106800
17 H 2.147697 4.534098 5.233313 6.037902 5.734278
18 H 3.369665 2.660048 4.555764 4.801790 4.013747
19 H 2.107198 4.566882 2.662349 4.051262 4.824202
20 H 1.070000 5.241765 4.531691 5.755789 6.039980
21 H 6.037380 2.106799 3.392290 2.146697 1.070000
22 H 7.405416 5.734278 3.835713 3.358876 4.534098
23 H 6.151989 6.039980 3.357753 3.838479 5.241765
24 H 3.780094 4.824203 2.145406 3.387693 4.566882
11 12 13 14 15
11 C 0.000000
12 H 1.070000 0.000000
13 C 1.357286 2.107176 0.000000
14 C 2.397862 3.369665 1.405147 0.000000
15 C 2.779959 3.849937 2.397120 1.356910 0.000000
16 H 4.536557 4.695791 5.733522 6.037380 5.258624
17 H 7.415615 8.134137 7.998702 7.405416 6.075108
18 H 6.181451 6.648006 7.106494 6.940825 5.796771
19 H 4.973572 6.002262 4.865493 3.780094 2.483621
20 H 6.945459 7.878743 7.108264 6.151989 4.811347
21 H 2.658408 2.436718 4.009998 4.798548 4.561378
22 H 2.104644 2.423926 1.070000 2.147697 3.359755
23 H 3.360521 4.245076 2.147882 1.070000 2.104489
24 H 3.849943 4.919907 3.369305 2.107198 1.070000
16 17 18 19 20
16 H 0.000000
17 H 4.693560 0.000000
18 H 2.436718 2.423926 0.000000
19 H 5.499700 4.244817 4.919907 0.000000
20 H 5.850585 2.468141 4.245076 2.424392 0.000000
21 H 2.423713 6.633960 4.695791 5.878487 7.091574
22 H 6.633960 9.068699 8.134137 5.843344 8.135521
23 H 7.091574 8.135521 7.878743 4.202540 6.626638
24 H 5.878487 5.843344 6.002262 1.778227 4.202540
21 22 23 24
21 H 0.000000
22 H 4.693560 0.000000
23 H 5.850586 2.468141 0.000000
24 H 5.499700 4.244817 2.424392 0.000000
Stoichiometry C14H10
Framework group C1[X(C14H10)]
Deg. of freedom 66
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 3.464350 -0.310528 -0.003045
2 6 0 2.787709 0.866069 -0.004273
3 6 0 1.387972 0.867596 -0.002842
4 6 0 0.698825 -0.346213 -0.000156
5 6 0 1.412494 -1.549904 0.001080
6 6 0 2.769281 -1.531719 -0.000337
7 6 0 0.679475 2.078902 -0.004091
8 6 0 -0.698825 -0.346210 0.001278
9 6 0 -1.387972 0.867601 0.000004
10 6 0 -0.679474 2.078904 -0.002698
11 6 0 -2.787709 0.866078 0.001446
12 1 0 -3.324001 1.791978 0.000488
13 6 0 -3.464350 -0.310516 0.004062
14 6 0 -2.769281 -1.531710 0.005345
15 6 0 -1.412494 -1.549899 0.003978
16 1 0 1.211856 3.007053 -0.006149
17 1 0 4.534347 -0.308147 -0.004146
18 1 0 3.324001 1.791967 -0.006333
19 1 0 0.889113 -2.483160 0.003143
20 1 0 3.313317 -2.453090 0.000614
21 1 0 -1.211856 3.007058 -0.003665
22 1 0 -4.534347 -0.308131 0.005157
23 1 0 -3.313317 -2.453079 0.007412
24 1 0 -0.889113 -2.483157 0.004966
---------------------------------------------------------------------
Rotational constants (GHZ): 1.6387797 0.5836309 0.4303626
Leave Link 202 at Wed Feb 11 18:30:55 2015, MaxMem= 655360000 cpu: 0.0
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 230 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
230 basis functions, 432 primitive gaussians, 230 cartesian basis functions
47 alpha electrons 47 beta electrons

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这个计算大概得几天啊？谢谢！

sobereva · 发表于 Post on 2015-2-13 21:48:16

计算条件实在不佳...

你先看看算到哪了，是还在优化，还是正在弄算频率

bomsaude · 发表于 Post on 2015-2-13 22:31:49

sobereva 发表于 2015-2-13 13:48
计算条件实在不佳...

你先看看算到哪了，是还在优化，还是正在弄算频率

第一步不到5小时
Leave Link 9999 at Wed Feb 11 20:59:49 2015, MaxMem= 655360000 cpu: 0.1
Job cpu time: 0 days 4 hours 53 minutes 52.5 seconds.

现在快90小时了，还在算。。。

谢谢！

sobereva · 发表于 Post on 2015-2-13 23:46:12

bomsaude 发表于 2015-2-13 22:31
第一步不到5小时
Leave Link 9999 at Wed Feb 11 20:59:49 2015, MaxMem= 655360000 cpu: 0.1
...

输出文件如果压缩后不大就发上来吧，否则没法说清楚

bomsaude · 发表于 Post on 2015-2-14 01:47:03

sobereva 发表于 2015-2-13 15:46
输出文件如果压缩后不大就发上来吧，否则没法说清楚

第一步很快就完成了，这一步一个maximum force的结果也没有。试一下也不知道何时能结束？

phenexc.log.rar (243.29 KB, 下载次数 Times of downloads: 8)

sobereva · 发表于 Post on 2015-2-14 02:57:46

优化已经算完了，现在正在算频率。
TDDFT不支持解析二阶导数，需要在一阶解析导数上做有限差分得到，所以算频率非常慢，相当于做6N步TDDFT几何优化的耗时。

既然是双核，应该用nprocs=2啊。
目前情况，大概一步1个小时，估计整个任务总耗时为150小时左右，约6天。

bomsaude · 发表于 Post on 2015-2-20 00:04:18

sobereva 发表于 2015-2-13 18:57
优化已经算完了，现在正在算频率。
TDDFT不支持解析二阶导数，需要在一阶解析导数上做有限差分得到，所以 ...

我这个优化和频率计算都结束了，吸收和发射光谱也计算完了。正像你说的，要花费6天时间，具体的时间是：

结构优化 CPU time 大约5小时，频率：CPU time 大约12天19小时，因为是双核，实际时间大约是一半的样子，6天半。

我这个电脑是个人台式机，我设置了Default.Route中 -P- 2，这和输入文件中设置%nprocs=2，原先我原以为是一样的。但我在输入文件中这样设置后，用一个文件试了一下，用时似乎是一样的。这两种设置到底是怎么控制计算的？

另外，您估计说需要6天，也是实际时间吗（非CPU时间）？那个6N步优化的时间推出大约150个小时，是如何推算的？谢谢了！

吸收和发光光谱如下：

文献找到一个它的吸收和发射图，但溶剂不一样：

sobereva · 发表于 Post on 2015-2-20 06:11:46

我说的就是实际时间，也即wall clock时间。

-P- 2和nprocs=2效果是完全一样的，都是利用双核。

从你的优化过程的实际耗时（离开最后的link的时间减去最开始进入link的时间之差）除以优化过程的步数就可以推断每一次SCF+受力计算需要将近一个小时。基于有限差分进行频率计算总共要在6N个结构下做SCF+受力计算，于是总时间就很容易得出了。

bomsaude · 发表于 Post on 2015-2-20 17:29:10

sobereva 发表于 2015-2-19 22:11
我说的就是实际时间，也即wall clock时间。

-P- 2和nprocs=2效果是完全一样的，都是利用双核。

非常感谢您的解惑！祝春节快乐！

万卷书万里路 · 发表于 Post on 2015-12-11 14:43:03

bomsaude 发表于 2015-2-20 00:04
我这个优化和频率计算都结束了，吸收和发射光谱也计算完了。正像你说的，要花费6天时间，具体的时间是：
...

楼主能讲一下这个吸收光谱和发射光谱怎么做的吗，提取输出文件中的哪些数据还有您计算的过程步骤能讲一下吗，正在学习，谢谢您啦！

bomsaude · 发表于 Post on 2015-12-11 22:49:10

本帖最后由 bomsaude 于 2015-12-11 15:01 编辑

万卷书万里路发表于 2015-12-11 06:43
楼主能讲一下这个吸收光谱和发射光谱怎么做的吗，提取输出文件中的哪些数据还有您计算的过程步骤能讲一下 ...

In the following link:

http://ccc.keinsci.com/forum.php?mod=viewthread&tid=774

there is a detailed description that I made before. It gave how to calculate the absorption and emission spectra including the input files.

After you get the out (or log) file, open it, you can easily find the data, and copy it to Origin to plot it. One thing should be mentinoned is you should change the D in the data to E before you plot the figures.

Please try it. Good luck!

P.S. I don't have Chinese input method on this computer.

万卷书万里路 · 发表于 Post on 2015-12-13 21:54:03

bomsaude 发表于 2015-12-11 22:49
In the following link:

http://ccc.keinsci.com/forum.php?mod=viewthread&tid=774

谢谢！

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[新手求助] 请问这样一个分子的激发态的优化和频率计算大概得几天啊

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