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【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 flyinsky878 的 5 个金币

flyinsky878

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[交流] 【求助】高斯算激发态

用高斯算激发态的时候NStates=5，就是说计算五个激发态，但是最后能量只有一个，这个能量是哪个的啊，还有，要是想知道全部激发态的能量怎么找啊，请高手帮忙啊！谢谢！

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1楼 2008-07-26 09:40:45

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

tsihu

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flyinsky878(金币+1,VIP+0):谢谢
zzgyb(金币+1,VIP+0):谢谢你的参与，欢迎再次光临计算模拟版！

楼主最好把out文件里激发态数据部分贴上来，不然这样谁也不知道具体到底是怎么回事。
打开out文件，用Osc关键词查找，最后不能再往下了的时候那部分就是算出来的激发态部分，如果是Nstates=5的话，应该有5个部分才对的。楼主是不是看错了。
总之，光这样说谁也不明白具体情况的。

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2楼2008-07-26 14:42:47

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zenzhiwen163

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flyinsky878(金币+1,VIP+0):谢谢zenzhiwen163
zzgyb(金币+1,VIP+0):谢谢你的参与，欢迎再次光临计算模拟版！

lz你把out文件贴出来大家一起讨论讨论！

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3楼2008-07-26 17:14:49

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flyinsky878(金币+1,VIP+0):谢谢oldpig
zzgyb(金币+1,VIP+0):谢谢你的参与，欢迎再次光临计算模拟版！

NStates=5 是指计算能量最低的五个激发态,而不是第五个,全部激发态是不能计算,只能计算有限个。你可以加大你N的值。

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4楼2008-07-26 18:44:51

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谢谢各位的帮助，现在我把out文件粘上来，大家都帮我看看，哪个是这五个能量啊，谢谢大家！

------------------------------------------
#UB3LYP/6-311+G*TD(Triplets,NStates=5)Test

Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  1 Multiplicity = 3
N
O                   1 B1
O                   1 B2    2 A1
   Variables:
  B1                   1.18799
  B2                   1.18799
  A1                126.34142
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn=       4 AccDes= 0.00D+00
HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=       4 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Initial guess orbital symmetries:
Alpha Orbitals:
   Occupied  (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2)
               (B2) (A1)
   Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1)
               (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2)
               (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1)
               (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2)
               (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1)
               (B2) (A1) (A1) (B2)
Beta  Orbitals:
   Occupied  (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2)
   Virtual (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2)
               (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2)
               (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2)
               (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2)
               (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1)
               (A1) (A1) (B2) (A1) (A1) (B2)
The electronic state of the initial guess is 3-B2.
of initial guess= 2.0000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(UB+HF-LYP) =  -204.660473971    A.U. after 13 cycles
         Convg  = 0.8569D-08          -V/T =  2.0020
         S**2 = 2.0058
Annihilation of the first spin contaminant:
S**2 before annihilation    2.0058, after    2.0000
ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 205 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Range of M.O.s used for correlation:    4 66
NBasis= 66 NAE= 12 NBE= 10 NFC=    3 NFV=    0
NROrb=    63 NOA=    9 NOB=    7 NVA= 54 NVB= 56

**** Warning!!: The largest alpha MO coefficient is  0.12344176D+02

**** Warning!!: The largest beta MO coefficient is  0.12431493D+02

Ignoring spin specification with unrestricted ground state.
Would need an additional    2890504 words for in-memory AO integral storage.
Orbital symmetries:
Alpha Orbitals:
   Occupied  (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2)
               (A2) (A1)
   Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1)
               (B1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1)
               (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1)
               (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2)
               (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1)
               (B2) (A1) (A1) (B2)
Beta  Orbitals:
   Occupied  (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2)
   Virtual (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1)
               (A2) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B2)
               (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2)
               (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2)
               (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2)
               (A1) (A1) (B2) (A1) (A1) (B2)
20 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Iteration    1 Dimension 20 NMult 20
CISAX will form  20 AO SS matrices at one time.
New state    4 was old state    5
New state    5 was old state    4
Iteration    2 Dimension 30 NMult 30
Iteration    3 Dimension 40 NMult 40
Iteration    4 Dimension 50 NMult 50
Iteration    5 Dimension 52 NMult 52
***********************************************************************
Excited states from singles matrix:
***********************************************************************

Ground to excited state Transition electric dipole moments (Au):
   state       X          Y          Z       Osc.
      1       -0.0076    0.0000    0.0000    0.0000
      2       -0.0974    0.0000    0.0000    0.0009
      3       0.0000    0.0000    0.0000    0.0000
      4       0.0000    -0.1332    0.0000    0.0022
      5       0.0000    -0.3074    0.0000    0.0124
Ground to excited state transition velocity dipole Moments (Au):
   state       X          Y          Z       Osc.
      1       0.0005    0.0000    0.0000    0.0000
      2       0.0179    0.0000    0.0000    0.0015
      3       0.0000    0.0000    0.0000    0.0000
      4       0.0000    0.0223    0.0000    0.0018
      5       0.0000    0.0577    0.0000    0.0113
Ground to excited state transition magnetic dipole Moments (Au):
   state       X          Y          Z
      1       0.0000    -0.7402    0.0000
      2       0.0000    0.8535    0.0000
      3       0.0000    0.0000    -0.3401
      4       0.0492    0.0000    0.0000
      5       0.2624    0.0000    0.0000
<0|del|b> *   (Au), Rotatory Strengths (R) in
cgs (10**-40 erg-esu-cm/Gauss)
   state       X          Y          Z    R(velocity)
      1       0.0000    0.0000    0.0000    0.0000
      2       0.0000    0.0000    0.0000    0.0000
      3       0.0000    0.0000    0.0000    0.0000
      4       0.0000    0.0000    0.0000    0.0000
      5       0.0000    0.0000    0.0000    0.0000
<0|r|b> *   (Au), Rotatory Strengths (R) in
cgs (10**-40 erg-esu-cm/Gauss)
   state       X          Y          Z    R(length)
      1       0.0000    0.0000    0.0000    0.0000
      2       0.0000    0.0000    0.0000    0.0000
      3       0.0000    0.0000    0.0000    0.0000
      4       0.0000    0.0000    0.0000    0.0000
      5       0.0000    0.0000    0.0000    0.0000
  <0|del|b> *   (Au)
   state       X          Y          Z    Osc.(frdel)
      1       0.0000    0.0000    0.0000    0.0000
      2       -0.0017    0.0000    0.0000    0.0012
      3       0.0000    0.0000    0.0000    0.0000
      4       0.0000    -0.0030    0.0000    0.0020
      5       0.0000    -0.0177    0.0000    0.0118
Ground to excited state transition densities written to RWF  633

Excitation energies and oscillator strengths:

Excited State 1: ?Spin  -B1    1.0039 eV 1234.97 nm  f=0.0000
   12A -> 13A    -0.12664
   7B -> 12B    -0.10136
   10B -> 11B       1.11867
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2: ?Spin  -B1    3.7710 eV  328.79 nm  f=0.0009
   12A -> 13A       1.00072

Excited State 3: ?Spin  -A2    3.9558 eV  313.42 nm  f=0.0000
   10A -> 13A    -0.11546
   7B -> 11B    -0.25996
   10B -> 12B       0.98694

Excited State 4: ?Spin  -B2    4.9474 eV  250.60 nm  f=0.0022
   11A -> 13A       0.86864
   9B -> 11B       0.25531
   10B -> 13B    -0.72558

Excited State 5: ?Spin  -B2    5.3558 eV  231.49 nm  f=0.0124
   11A -> 13A       0.11547
   9B -> 11B       0.91580
   10B -> 13B       0.51001

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Alpha Orbitals:
   Occupied  (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2)
               (A2) (A1)
   Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1)
               (B1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1)
               (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1)
               (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2)
               (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1)
               (B2) (A1) (A1) (B2)
Beta  Orbitals:
   Occupied  (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2)
   Virtual (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1)
               (A2) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B2)
               (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2)
               (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2)
               (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2)
               (A1) (A1) (B2) (A1) (A1) (B2)
The electronic state is 3-B2.
Alpha  occ. eigenvalues --  -19.68368 -19.68366 -14.93193  -1.71383  -1.55707
Alpha  occ. eigenvalues -- -1.06433  -0.98725  -0.96708  -0.95213  -0.82060
Alpha  occ. eigenvalues -- -0.77688  -0.69642
Alpha virt. eigenvalues -- -0.46185  -0.18887  -0.12474  -0.12301  -0.11891
Alpha virt. eigenvalues -- -0.11026  -0.03396  -0.02609  -0.01715 0.00496
Alpha virt. eigenvalues -- 0.01739 0.03475 0.06175 0.07899 0.14236
Alpha virt. eigenvalues -- 0.40479 0.41053 0.47230 0.62333 0.67553
Alpha virt. eigenvalues -- 0.68823 0.70044 0.71134 0.74006 0.76764
Alpha virt. eigenvalues -- 1.15298 1.19012 1.32255 1.37959 1.39563
Alpha virt. eigenvalues -- 1.86150 1.95491 2.29328 2.30311 2.31916
Alpha virt. eigenvalues -- 2.38768 2.64826 2.72014 2.90836 3.02129
Alpha virt. eigenvalues -- 3.13600 3.34143 3.40646 3.57125 4.08586
Alpha virt. eigenvalues -- 4.49093 4.51453 4.53247 4.55845 5.08297
Alpha virt. eigenvalues -- 5.77212  35.01305  49.34434  49.44532
  Beta  occ. eigenvalues --  -19.65840 -19.65838 -14.92319  -1.67379  -1.49936
  Beta  occ. eigenvalues -- -1.00977  -0.93507  -0.92358  -0.88017  -0.74956
  Beta virt. eigenvalues -- -0.60456  -0.50587  -0.43933  -0.17645  -0.11768
  Beta virt. eigenvalues -- -0.11400  -0.11263  -0.09152  -0.02804  -0.01901
  Beta virt. eigenvalues -- -0.01575 0.01936 0.02014 0.05539 0.08448
  Beta virt. eigenvalues -- 0.08522 0.14817 0.41464 0.42585 0.48141
  Beta virt. eigenvalues -- 0.64465 0.69546 0.69844 0.73360 0.73690
  Beta virt. eigenvalues -- 0.75058 0.80959 1.17805 1.21798 1.32908
  Beta virt. eigenvalues -- 1.41004 1.44236 1.90582 1.97283 2.36241
  Beta virt. eigenvalues -- 2.37766 2.38242 2.46607 2.67201 2.77946
  Beta virt. eigenvalues -- 2.95946 3.03994 3.16722 3.39004 3.41434
  Beta virt. eigenvalues -- 3.60886 4.10495 4.53545 4.55270 4.58755
  Beta virt. eigenvalues -- 4.65269 5.11375 5.79797  35.02237  49.36976
  Beta virt. eigenvalues -- 49.47066
      Condensed to atoms (all electrons):
            1       2       3
   1  N 6.395294 0.211304 0.211304
   2  O 0.211304 7.411675  -0.031931
   3  O 0.211304  -0.031931 7.411675
Mulliken atomic charges:
            1
   1  N 0.182098
   2  O 0.408951
   3  O 0.408951
Sum of Mulliken charges= 1.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
   1  N 0.182098
   2  O 0.408951
   3  O 0.408951
Sum of Mulliken charges= 1.00000
      Atomic-Atomic Spin Densities.
            1       2       3
   1  N 0.551867  -0.109401  -0.109401
   2  O -0.109401 0.967785  -0.024916
   3  O -0.109401  -0.024916 0.967785
Mulliken atomic spin densities:
            1
   1  N 0.333065
   2  O 0.833467
   3  O 0.833467
Sum of Mulliken spin densities= 2.00000
Electronic spatial extent (au):  = 96.2252
Charge=    1.0000 electrons
Dipole moment (field-independent basis, Debye):
X=    0.0000 Y=    0.0000 Z=    0.2853  Tot=    0.2853
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -13.0407 YY= -10.4589 ZZ= -12.8346
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.9293 YY=    1.6525 ZZ= -0.7232
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=    0.0000  YYY=    0.0000  ZZZ= -1.0031  XYY=    0.0000
  XXY=    0.0000  XXZ= -0.0682  XZZ=    0.0000  YZZ=    0.0000
  YYZ=    0.0245  XYZ=    0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.5981 YYYY= -63.9394 ZZZZ= -14.3041 XXXY=    0.0000
XXXZ=    0.0000 YYYX=    0.0000 YYYZ=    0.0000 ZZZX=    0.0000
ZZZY=    0.0000 XXYY= -13.1704 XXZZ= -3.7477 YYZZ= -13.2362
XXYZ=    0.0000 YYXZ=    0.0000 ZZXY=    0.0000
N-N= 6.586270176550D+01 E-N=-6.058588213510D+02  KE= 2.042574681523D+02
Symmetry A1 KE= 1.215299391834D+02
Symmetry A2 KE= 5.468522238185D+00
Symmetry B1 KE= 4.167094389851D+00
Symmetry B2 KE= 7.309191234089D+01

Test job not archived.
1|1|UNPC-UNK|SP|UTD-B3LYP-FC|6-311+G(d)|N1O2(1+,3)|PCUSER|26-Jul-2008|
0||#UB3LYP/6-311+G*TD(TRIPLETS,NSTATES=5)TEST||Title Card Required||1,
3|N|O,1,1.18798993|O,1,1.18798993,2,126.34141839||Version=x86-Win32-G0
3RevB.03|State=3-B2|HF=-204.660474|S2=2.005762|S2-1=0.|S2A=2.000017|RM
SD=8.569e-009|PG=C02V [C2(N1),SGV(O2)]||@

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5楼2008-07-27 19:07:38

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

flyinsky878

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1楼的tsihu说的是不是这五个部分

Excited State 1: ?Spin  -B1    1.0039 eV 1234.97 nm  f=0.0000
   12A -> 13A    -0.12664
   7B -> 12B    -0.10136
   10B -> 11B       1.11867
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2: ?Spin  -B1    3.7710 eV  328.79 nm  f=0.0009
   12A -> 13A       1.00072

Excited State 3: ?Spin  -A2    3.9558 eV  313.42 nm  f=0.0000
   10A -> 13A    -0.11546
   7B -> 11B    -0.25996
   10B -> 12B       0.98694

Excited State 4: ?Spin  -B2    4.9474 eV  250.60 nm  f=0.0022
   11A -> 13A       0.86864
   9B -> 11B       0.25531
   10B -> 13B    -0.72558

Excited State 5: ?Spin  -B2    5.3558 eV  231.49 nm  f=0.0124
   11A -> 13A       0.11547
   9B -> 11B       0.91580
   10B -> 13B       0.51001

这个eV为单位的能量是激发能啊，我想要找出来总能量，就是最后这个
|HF=-204.660474  ，它是表示哪个激发态的能量啊，其它的怎么找出来呢？谢谢各位回帖的！

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6楼2008-07-27 19:15:31

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liuyn286

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flyinsky878(金币+1,VIP+0):谢谢liuyn286
zzgyb(金币+1,VIP+0):谢谢你的参与，欢迎再次光临计算模拟版！

HF=-204.660474 就是总能量这里就是激发态的总能量而不是哪个态的就像你在做结构优化时得到的总能量一样的

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7楼2008-07-29 08:51:52

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beefly

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flyinsky878(金币+1,VIP+0):谢谢beefly,但是找不到E(UB+HF-LYP)，怎么办？
zzgyb(金币+1,VIP+0):谢谢你的参与，欢迎再次光临计算模拟版！

输出结尾显示HF能量可能是个BUG，应该是计算指定的DFT能量，找到这一行：
E(UB+HF-LYP)......

这个是参考态的总能量。每个激发能加上这个参考能量，就是每个激发态的总能量。

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beefly《西太平洋大学现代英汉词典》[bi:fli]牛肉一般地

8楼2008-07-29 10:46:41

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