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何飘同学

新虫 (小有名气)

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专业: 理论和计算化学

[求助] 求助关于激发态相关问题！——审稿意见回复求助！已有1人参与

我之前投了一篇文章，是研究一个关环机理，采用传统过渡态理论，分别对反应物R，过渡态TS, 产物P进行优化和振动分析，并进行IRC验证，确实连接反应物和产物，最后计算能量，得到反应活化能Ea.研究结果是在众多关环反应路径中找到最可能的一条路径，并给出了活化能和产物的结构，红外光谱和热力学数据。
以下是第二个审稿人提出的建议：
Although uncomplicated, the authors did not gave a relatively overall analysis for the cyclization pathways, for instance, possible potential energy surfaces with different multiplicities(多重度), controlling factors in reaction processes (kinetic or thermodynamical), and so on. Those analyses should be done detailed based on the experimental conditions, ground-state thermochemical or excitation-state photochemical processes.（激发态光化学）

能理解字面意思，但是不太理解审稿人的意图，因为我研究的都是基态的反应物，过渡态，产物，计算过程中电荷和自选多重度都是：0,1.并不涉及激发态的计算，可是审稿人却要求我给出激发态计算这个关环机理的情况，而我不知道要怎样着手进行研究，特请各位高手帮忙！感激之至！

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1楼 2014-11-16 22:47:59

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

何飘同学

新虫 (小有名气)

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专业: 理论和计算化学

引用回帖:

6楼: Originally posted by beefly at 2014-11-18 10:39:52
没必要做结构优化和频率计算，只要证明单重态结构下，单重态比三重态能量低就可以了...

你好！我对某一物质的三重态（0，3）进行了优化和频率计算，但是没有计算成功（高斯没有正常终止），不知道是何原因，是否是输入文件不对？还是方法基组不正确？请帮忙指正，解决难题！谢谢！输入输出文件如下：
1.输入文件：
%chk=C2N3-2-n3-R1-3.chk
%mem=6GB
%nprocshared=8
#p ub3lyp/6-311g* opt  freq scf=(maxcycle=1000) geom=connectivity

OPT FOR C2N3-2-n3-R1-3

0 3
C                1.07544800 0.25388200 -0.00009200
C                -1.07545000 0.25388700 0.00013600
N                0.00000000 1.10100600 0.00010300
H                0.00000000 2.10872600 0.00023300
N                0.69340500 -0.99458100 -0.00023800
N                -0.69341100 -0.99457600 -0.00011900
N                2.36016200 0.78070400 -0.00012800
N                3.29128800 -0.04052500 -0.00032900
N                4.22945600 -0.66434300 -0.00042500
N                -2.36016500 0.78071300 0.00036400
N                -3.29128800 -0.04051900 0.00033900
N                -4.22944500 -0.66435500 0.00036300

1 3 1.5 5 2.0 7 1.0
2 3 1.5 6 2.0 10 1.0
3 4 1.0
4
5 6 1.0
6
7 8 2.0
8 9 3.0
9
10 11 2.0
11 12 3.0
12
结束

2.输出文件最后部分：
(A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 3-A.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0202 S= 1.0067
Generating alternative initial guess.
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn=       1 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       1 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.
Harris En= -569.471577822675
Leave Link  401 at Wed Nov 19 19:35:09 2014, MaxMem=  805306368 cpu:    6.4
(Enter /share_data/apps/g09/l502.exe)
UHF open shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS=  1040.
Integral symmetry usage will be decided dynamically.
   100985 words used for storage of precomputed grid.
Keep R1 and R2 ints in memory in canonical form, NReq=515865565.
IEnd=    1245190 IEndB=    1245190 NGot= 805306368 MDV= 295319645
LenX= 295319645 LenY= 295274260
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=    0 NMat= 1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Integral accuracy reduced to 1.0D-05 until final iterations.

Cycle 1  Pass 0  IDiag  1:
E= -569.366813219186
DIIS: error= 1.64D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -569.366813219186    IErMin= 1 ErrMin= 1.64D-02
ErrMax= 1.64D-02 EMaxC= 1.00D-01 BMatC= 2.58D-01 BMatP= 2.58D-01
IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01
Coeff-Com:  0.100D+01
Coeff-En: 0.100D+01
Coeff:    0.100D+01
Recover alternate guess density for next cycle.
RMSDP=2.43D-03 MaxDP=5.69D-02             OVMax= 0.00D+00

Cycle 2  Pass 0  IDiag  1:
E= -569.346307652339    Delta-E=       0.020505566847 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 2.84D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -569.366813219186    IErMin= 1 ErrMin= 1.64D-02
ErrMax= 2.84D-02 EMaxC= 1.00D+00 BMatC= 6.33D-01 BMatP= 2.58D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.712D+00 0.288D+00
Coeff:    0.712D+00 0.288D+00
Gap=    0.022 Goal= None Shift= 0.000
Gap=    0.151 Goal= None Shift= 0.000
RMSDP=1.39D-02 MaxDP=3.43D-01 DE= 2.05D-02 OVMax= 1.22D-01

Cycle 3  Pass 0  IDiag  1:
E= -569.440310676905    Delta-E=    -0.094003024565 Rises=F Damp=F
DIIS: error= 1.80D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -569.440310676905    IErMin= 1 ErrMin= 1.64D-02
ErrMax= 1.80D-02 EMaxC= 1.00D+00 BMatC= 1.17D-01 BMatP= 2.58D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.383D-01 0.272D+00 0.690D+00
Coeff:    0.383D-01 0.272D+00 0.690D+00
Gap=    0.023 Goal= None Shift= 0.000
Gap=    0.132 Goal= None Shift= 0.000
RMSDP=8.33D-04 MaxDP=2.31D-02 DE=-9.40D-02 OVMax= 6.75D-02

Cycle 4  Pass 0  IDiag  1:
E= -569.452226201352    Delta-E=    -0.011915524447 Rises=F Damp=F
DIIS: error= 1.32D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -569.452226201352    IErMin= 4 ErrMin= 1.32D-02
ErrMax= 1.32D-02 EMaxC= 1.00D+00 BMatC= 5.26D-02 BMatP= 1.17D-01
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.111D-01 0.121D+00 0.465D+00 0.424D+00
Coeff:    -0.111D-01 0.121D+00 0.465D+00 0.424D+00
Gap=    0.021 Goal= None Shift= 0.000
Gap=    0.130 Goal= None Shift= 0.000
RMSDP=1.55D-03 MaxDP=4.93D-02 DE=-1.19D-02 OVMax= 2.96D-01

Cycle 5  Pass 0  IDiag  1:
E= -569.440810055015    Delta-E=       0.011416146337 Rises=F Damp=F
DIIS: error= 1.53D-02 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -569.452226201352    IErMin= 4 ErrMin= 1.32D-02
ErrMax= 1.53D-02 EMaxC= 1.00D+00 BMatC= 5.76D-02 BMatP= 5.26D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.133D-01 0.826D-01 0.359D+00 0.403D+00 0.169D+00
Coeff:    -0.133D-01 0.826D-01 0.359D+00 0.403D+00 0.169D+00
Gap=    0.015 Goal= None Shift= 0.000
Gap=    0.130 Goal= None Shift= 0.000
RMSDP=2.29D-03 MaxDP=7.24D-02 DE= 1.14D-02 OVMax= 4.53D-01

Cycle 6  Pass 0  IDiag  1:
E= -569.444658536967    Delta-E=    -0.003848481952 Rises=F Damp=F
DIIS: error= 1.46D-02 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 4 EnMin= -569.452226201352    IErMin= 4 ErrMin= 1.32D-02
ErrMax= 1.46D-02 EMaxC= 1.00D+00 BMatC= 4.62D-02 BMatP= 5.26D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-01 0.361D-01 0.206D+00 0.309D+00 0.258D+00 0.203D+00
Coeff:    -0.117D-01 0.361D-01 0.206D+00 0.309D+00 0.258D+00 0.203D+00
Gap=    0.020 Goal= None Shift= 0.000
Gap=    0.129 Goal= None Shift= 0.000
RMSDP=1.16D-03 MaxDP=3.57D-02 DE=-3.85D-03 OVMax= 2.30D-01

Cycle 7  Pass 0  IDiag  1:
E= -569.463275881986    Delta-E=    -0.018617345019 Rises=F Damp=F
DIIS: error= 1.07D-03 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -569.463275881986    IErMin= 7 ErrMin= 1.07D-03
ErrMax= 1.07D-03 EMaxC= 1.00D+00 BMatC= 3.78D-04 BMatP= 4.62D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.281D-02 0.191D-02 0.412D-01 0.958D-01 0.124D+00 0.120D+00
Coeff-Com:  0.620D+00
Coeff:    -0.281D-02 0.191D-02 0.412D-01 0.958D-01 0.124D+00 0.120D+00
Coeff:    0.620D+00
Gap=    0.023 Goal= None Shift= 0.000
Gap=    0.131 Goal= None Shift= 0.000
RMSDP=6.32D-05 MaxDP=1.63D-03 DE=-1.86D-02 OVMax= 6.25D-03

Cycle 8  Pass 0  IDiag  1:
E= -569.463381084937    Delta-E=    -0.000105202951 Rises=F Damp=F
DIIS: error= 4.03D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -569.463381084937    IErMin= 8 ErrMin= 4.03D-04
ErrMax= 4.03D-04 EMaxC= 1.00D+00 BMatC= 5.94D-05 BMatP= 3.78D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.157D-03-0.313D-02-0.535D-02 0.886D-02 0.290D-01 0.306D-01
Coeff-Com:  0.319D+00 0.622D+00
Coeff:    -0.157D-03-0.313D-02-0.535D-02 0.886D-02 0.290D-01 0.306D-01
Coeff:    0.319D+00 0.622D+00
Gap=    0.023 Goal= None Shift= 0.000
Gap=    0.130 Goal= None Shift= 0.000
RMSDP=2.86D-05 MaxDP=6.81D-04 DE=-1.05D-04 OVMax= 3.82D-03

Cycle 9  Pass 0  IDiag  1:
E= -569.463402888420    Delta-E=    -0.000021803483 Rises=F Damp=F
DIIS: error= 2.22D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -569.463402888420    IErMin= 9 ErrMin= 2.22D-04
ErrMax= 2.22D-04 EMaxC= 1.00D+00 BMatC= 1.80D-05 BMatP= 5.94D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.650D-03-0.230D-02-0.132D-01-0.183D-01-0.147D-01-0.140D-01
Coeff-Com:  0.175D-01 0.362D+00 0.682D+00
Coeff:    0.650D-03-0.230D-02-0.132D-01-0.183D-01-0.147D-01-0.140D-01
Coeff:    0.175D-01 0.362D+00 0.682D+00
Gap=    0.024 Goal= None Shift= 0.000
Gap=    0.130 Goal= None Shift= 0.000
RMSDP=1.70D-05 MaxDP=4.16D-04 DE=-2.18D-05 OVMax= 1.88D-03

Cycle  10  Pass 0  IDiag  1:
结束！

请大家帮忙找出问题所在，感激之至！