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[交流] 【求助】三重态优化出错，到底什么缘故?

还是以前求助过的吡啶三重态能级优化的问题，使用linux版Gaussian 09优化,命令行为：
# opt td=(triplets,nstates=10,root=1,direct) b3lyp/6-31+g(d)
0 3
出现如下错误：
Rotational constants (GHZ):    6.2972446    5.5767727    2.9575814
Standard basis: 6-31+G(d) (6D, 7F)
There are 124 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.
124 basis functions, 212 primitive gaussians, 124 cartesian basis functions
22 alpha electrons    20 beta electrons
   nuclear repulsion energy    206.0458740849 Hartrees.
NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 124 RedAO= T  NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Alpha Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A)
Beta  Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A)
Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.1020 S= 1.0336
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 4.38D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Keep R1 and R2 ints in memory in canonical form, NReq=61207201.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
SCF Done:  E(UB3LYP) =  -248.142839479    A.U. after 41 cycles
         Convg  = 0.2560D-08          -V/T =  2.0078
= 0.0000 = 0.0000 = 1.0000 = 2.0442 S= 1.0147
= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation    2.0442, after    2.0009
ExpMin= 4.38D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV=-2
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Range of M.O.s used for correlation:    7 124
NBasis= 124 NAE= 22 NBE= 20 NFC=    6 NFV=    0
NROrb= 118 NOA= 16 NOB= 14 NVA= 102 NVB= 104
**** Warning!!: The largest alpha MO coefficient is  0.89230162D+02
**** Warning!!: The smallest alpha delta epsilon is  0.78407292D-01
**** Warning!!: The largest beta MO coefficient is  0.94299863D+02
**** Warning!!: The smallest beta delta epsilon is  0.88920867D-01
Ignoring spin specification with unrestricted ground state.
Orbital symmetries:
Alpha Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A)
Beta  Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A)
Generating guess from densities on rwf.
Convergence on wavefunction: 0.000001000000000
Iteration    1 Dimension 20 NMult 20
CISAX will form 20 AO SS matrices at one time.
New state    1 was old state    5
New state    2 was old state    3
New state    3 was old state    6
New state    4 was old state    7
New state    5 was old state    8
New state    6 was old state    9
New state    7 was old state    4
New state    8 was old state    1
New state    9 was old state    2
Iteration    2 Dimension 40 NMult 40
New state    4 was old state    5
New state    5 was old state    4
No map to state    8
You need to solve for more vectors in order to follow this state.
Error termination via Lnk1e in /home/gaussian/g09/l914.exe at Tue Dec 29 13:08:53 2009.
Job cpu time:  0 days 12 hours 51 minutes 35.3 seconds.
File lengths (MBytes):  RWF=    56 Int=    0 D2E=    0 Chk=    11 Scr=    1
已经优化了很久，这是最后报错的部分，到底错在什么地方，希望大家给予耐心回复，谢谢！

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1楼2009-12-29 14:30:12

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hairan

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★ ★ ★ ★
xtdut(金币+2,VIP+0):谢谢，我试试加大到20个态试试！ 12-29 19:15
yjcmwgk(金币+2,VIP+0): 1-8 14:09

下面这句话是真正的错误提示信息，你应该仔细看你的输出文件的。
You need to solve for more vectors in order to follow this state.
这肯定是需要调整td关键词后面的括号中的参数。

我TD算的不多，你自己尝试着调整吧。
不过我认为首先应该加大nstates的数量

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据权威报纸调查，84%的青少年犯罪者有玩电子游戏的经历，故应该禁止经营电子游戏。据我们所知，100%的青少年犯罪者有穿鞋的经历，故制鞋厂应该停业。

2楼2009-12-29 18:56:30

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★
xtdut(金币+1,VIP+0):root=1去掉后怎么知道要优化的是T1态呀？ 12-29 20:07

不是据说把root=1去掉就行了

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3楼2009-12-29 19:52:25

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ggdh

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xtdut(金币+1,VIP+0):谢谢回复！ 12-30 16:04

默认优化最低态

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4楼2009-12-29 21:18:36

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xtdut(金币+2,VIP+0):我试试，谢谢回复！ 12-30 09:08

You need to solve for more vectors in order to follow this state.
加大，nstates=20或更大
root=1去掉，默认优化第一激发态

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5楼2009-12-29 21:45:04

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加大了nstates=20,并且去掉了root=1,但是出现不收敛的报错，已经根据斑竹写的处理收敛的方法试过，还是不收敛，到底怎么回事呀？希望大家指点一下，谢谢！

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6楼2010-01-02 17:14:58

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xtdut

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在结构优化的四个指标中，后两项早已收敛，而前两项怎么也不收敛，按照http://muchong.com/bbs/viewthread.php?tid=1566146&fpage=1中2.3小节的说明，停止计算，提取结构（用geom=chechpoit）,加opt=gediis(gaussian 09中，用gediis代替gdiis)，将scf=（maxcycle=500）,opt=(maxcycles=300),可还是不收敛，主要是前两项不收敛，在三个值中移动，能量震荡。不知道怎么办?

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7楼2010-01-02 18:10:14

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xtdut(金币+2,VIP+0):谢谢您的回复，可是三重态的自旋多重度不是3吗？怎么会是1呢？ 1-4 09:40

方案一：改0 3为0 1；
方案二：去掉TD关键词

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前途光明，出路难觅！

8楼2010-01-02 21:52:45

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