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标题: Gaussian QCISD(T)计算出错求助 [打印本页]

作者
Author: 可惜没如果 时间: 2021-6-22 22:31
标题: Gaussian QCISD(T)计算出错求助
这是我的原始单点能计算指令＃ QCISD(T)/AUG-CC-PVDZ SP 发生了l913错误后  我把指令改成了＃ QCISD(T，maxcyc=100)/AUG-CC-PVDZ SP  还是出现l913错误最后我把指令改成了＃ QCISD(T，conver=6)/AUG-CC-PVDZ SP 依然发生错误自己有点崩溃  跪求大神的进一步帮助

以下是错误的提示指令：

BBBB       14 19 21 39    -0.103536D+00
BBBB       14 19 22 32    -0.249841D+00
BBBB       14 19 22 39    0.288933D+00
BBBB       14 19 22 41    -0.189505D+00
BBBB       14 19 24 32    -0.111339D+00
BBBB       14 19 24 39    0.128369D+00
BBBB       14 20 22 34    0.105949D+00
BBBB       16 20 22 36    -0.106624D+00
BBBB       19 20 21 33    0.102676D+00
BBBB       19 20 22 33    -0.254577D+00
BBBB       19 20 22 79    -0.138427D+00
BBBB       19 20 24 33    -0.108574D+00
Largest amplitude= 3.83D+00
Error termination via Lnk1e in d:\G09W\l913.exe at Tue Jun 22 21:32:22 2021.
Job cpu time:  0 days  0 hours 48 minutes 11.0 seconds.
File lengths (MBytes):  RWF= 395 Int=    0 D2E=    0 Chk=    1 Scr=    1

作者
Author: wzkchem5 时间: 2021-6-22 23:03
http://bbs.keinsci.com/thread-4829-1-1.html
在这个里面搜L913就看到了。这个属于典型的“错误信息不在输出文件的最后”的例子，以后这种情况建议上传完整输入文件，截图最后一页意义不大。
一般QCISD或CCSD不收敛，意味着你的体系有显著的多参考态特征，建议检查一下是否如此，如果是的话，QCISD(T)即使收敛了，结果也不可靠，应该改用多参考态方法。

作者
Author: snljty 时间: 2021-6-22 23:38
QCISD(T)配合2-zeta基组是要闹哪样

作者
Author: sobereva 时间: 2021-6-22 23:56
如置顶的新社员必读贴、论坛首页的公告栏、版头的红色大字非常明确所示，求助帖必须在帖子标题明确体现出此帖内容是求助或提问，并清楚反映出帖子具体内容，避免有任何歧义，仔细看http://bbs.keinsci.com/thread-9348-1-1.html。我已把你的不恰当标题“Gaussian09计算单点能”改了，以后务必注意，下次将扣分处理。

普通Gaussian问题求助时不得选择“量化理论”分类，这次给你改了，下次再随便乱设分类将删帖扣分处理。仔细看版头的分类说明

作者
Author: sobereva 时间: 2021-6-22 23:58
没事甭用QCISD(T)，是已经完全过时的方法，要用就用CCSD(T)

作者
Author: 可惜没如果 时间: 2021-6-23 11:03

sobereva 发表于 2021-6-22 23:56
如置顶的新社员必读贴、论坛首页的公告栏、版头的红色大字非常明确所示，求助帖必须在帖子标题明确体现出此 ...

好的谢谢管理员我是新人下次发帖一定看好规则

作者
Author: 可惜没如果 时间: 2021-6-23 11:45

wzkchem5 发表于 2021-6-22 23:03
http://bbs.keinsci.com/thread-4829-1-1.html
在这个里面搜L913就看到了。这个属于典型的“错误信息不在 ...

老师好我就是按照这个帖子里的方法来计算的把计算方法先后改成了QCISD(T, MAXCYC=100)和QCISD(T, CONVER=6).但结果都是不收敛在此咨询一下您的指点

作者
Author: 可惜没如果 时间: 2021-6-23 11:48

wzkchem5 发表于 2021-6-22 23:03
http://bbs.keinsci.com/thread-4829-1-1.html
在这个里面搜L913就看到了。这个属于典型的“错误信息不在 ...

老师您好我就是按照这个链接里面的方法来处理的指令先后把计算方法改成了QCISD(T, MAXCYC=100)和QCISD(T, CONVER=6) 之后依然出现不收敛的情况在此感谢您做出答复谢谢了

作者
Author: wzkchem5 时间: 2021-6-23 15:44

可惜没如果发表于 2021-6-23 04:45
老师好我就是按照这个帖子里的方法来计算的把计算方法先后改成了QCISD(T, MAXCYC=100)和QCISD(T, CONV ...

你检查了你的体系有没有多参考性质了吗？
多参考性质明显容易导致QCISD或CCSD收敛困难，但此时即使收敛了，结果也是没有意义的，因为QCISD是单参考态方法。
如果你的体系没有显著的多参考态性质，但是仍然不收敛，那还值得去考虑如何解决收敛问题。

作者
Author: 可惜没如果 时间: 2021-6-23 16:28

wzkchem5 发表于 2021-6-23 15:44
你检查了你的体系有没有多参考性质了吗？
多参考性质明显容易导致QCISD或CCSD收敛困难，但此时即使收敛 ...

老师您好  下面是我的输出文件  您觉得我这个结果文件是在优化构型出现问题了  还是本身这个体系就不适合计算单点能校正计算

Entering Link 1 = d:\G09W\l1.exe PID=    1628.

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Cite this work as:
Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.

******************************************
Gaussian 09:  IA32W-G09RevC.01 23-Sep-2011
            22-Jun-2021
******************************************
%chk=O2 IM1 SP.chk
----------------------------------
# QCISD(T,CONVER=6)/AUG-CC-PVDZ SP
----------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,9=120000,10=1/1,4;
9/5=8,9=6,14=2/13;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Charge = -1 Multiplicity = 2
Symbolic Z-Matrix:
O                   -2.91513 0.02888  -0.00003
O                   -1.75533  -0.23057 0.00003
C                   1.32257 1.40989 0.
H                   0.20798 1.31403 0.00002
Cl                   1.71884  -0.47999  -0.00001

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       8          0    -2.915127 0.028882 -0.000025
   2       8          0    -1.755334 -0.230568 0.000033
   3       6          0       1.322565 1.409892 0.000000
   4       1          0       0.207983 1.314029 0.000021
   5       17          0       1.718842 -0.479994 -0.000005
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  O 0.000000
   2  O 1.188459 0.000000
   3  C 4.457042 3.487775 0.000000
   4  H 3.377191 2.498078 1.118697 0.000000
   5  Cl 4.661826 3.483118 1.930985 2.345467 0.000000
Stoichiometry CHClO2(1-,2)
Framework group  C1[X(CHClO2)]
Deg. of freedom    9
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       8          0    -2.915127 0.028882 -0.000025
   2       8          0    -1.755334 -0.230568 0.000033
   3       6          0       1.322565 1.409892 0.000000
   4       1          0       0.207983 1.314029 0.000021
   5       17          0       1.718842 -0.479994 -0.000005
---------------------------------------------------------------------
Rotational constants (GHZ):    14.6609895    1.6327277    1.4691186
Standard basis: Aug-CC-pVDZ (5D, 7F)
There are 105 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
105 basis functions, 221 primitive gaussians, 113 cartesian basis functions
21 alpha electrons    20 beta electrons
   nuclear repulsion energy    115.1527484614 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 105 RedAO= T  NBF= 105
NBsUse= 105 1.00D-06 NBFU= 105
Harris functional with IExCor=  205 diagonalized for initial guess.
ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+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
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.
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)
   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)
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)
The electronic state of the initial guess is 2-A.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
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.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(UHF) =  -647.434663525    A.U. after 26 cycles
         Convg  = 0.5234D-08          -V/T =  1.9999
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7764 S= 0.5131
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation    0.7764, after    0.7503
ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 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:    9 105
NBasis= 105 NAE= 21 NBE= 20 NFC=    8 NFV=    0
NROrb=    97 NOA= 13 NOB= 12 NVA= 84 NVB= 85

**** Warning!!: The largest alpha MO coefficient is  0.17041112D+02

**** Warning!!: The largest beta MO coefficient is  0.17846010D+02

Semi-Direct transformation.
ModeAB=          2 MOrb=          13 LenV=    33191575
LASXX=    5359341 LTotXX=    5359341 LenRXX=    5359341
LTotAB=    5622799 MaxLAS=    8122101 LenRXY=    8122101
NonZer= 10718682 LenScr= 17077248 LnRSAI=          0
LnScr1=          0 LExtra=          0 Total=    30558690
MaxDsk=       -1 SrtSym=          F ITran=          4
JobTyp=1 Pass  1:  I= 1 to  13.
(rs|ai) integrals will be sorted in core.
ModeAB=          2 MOrb=          12 LenV=    33191575
LASXX=    4986951 LTotXX=    4986951 LenRXX=    7497324
LTotAB=    3919860 MaxLAS=    7497324 LenRXY=    3919860
NonZer=    9973902 LenScr= 15958016 LnRSAI=          0
LnScr1=          0 LExtra=          0 Total=    27375200
MaxDsk=       -1 SrtSym=          F ITran=          4
JobTyp=2 Pass  1:  I= 1 to  12.
(rs|ai) integrals will be sorted in core.
SymMOI:  orbitals are not symmetric.
Spin components of T(2) and E(2):
   alpha-alpha T2 =    0.2776807568D-01 E2=    -0.8429054491D-01
   alpha-beta  T2 =    0.1605161997D+00 E2=    -0.4737597915D+00
   beta-beta T2 =    0.3150340350D-01 E2=    -0.8537840274D-01
ANorm= 0.1104439984D+01
E2 = -0.6434287391D+00 EUMP2 = -0.64807809226433D+03
(S**2,0)=  0.77643D+00          (S**2,1)=  0.75905D+00
E(PUHF)=    -0.64744132680D+03       E(PMP2)=    -0.64808258078D+03
Would need an additional       8758589 words for in-memory AO integral storage.
Iterations=  50 Convergence= 0.100D-05
Iteration Nr. 1
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=    0 NMat= 456 IRICut=    750 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
E(PMP3)=    -0.64810726737D+03
MP4(R+Q)=  0.13169625D-01
E3=    -0.26636020D-01       EUMP3=    -0.64810472828D+03
E4(DQ)= -0.34177168D-02       UMP4(DQ)= -0.64810814600D+03
E4(SDQ)=  -0.13479516D-01       UMP4(SDQ)=  -0.64811820780D+03
DE(Corr)= -0.65689513    E(Corr)=    -648.09155866
NORM(A)= 0.11164220D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68053646    E(CORR)=    -648.11519999    Delta=-2.36D-02
NORM(A)= 0.11313477D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68278719    E(CORR)=    -648.11745071    Delta=-2.25D-03
NORM(A)= 0.11411613D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68735532    E(CORR)=    -648.12201885    Delta=-4.57D-03
NORM(A)= 0.11468709D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68852095    E(CORR)=    -648.12318448    Delta=-1.17D-03
NORM(A)= 0.11513493D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68896156    E(CORR)=    -648.12362508    Delta=-4.41D-04
NORM(A)= 0.11550308D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68922665    E(CORR)=    -648.12389017    Delta=-2.65D-04
NORM(A)= 0.11599869D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68951757    E(CORR)=    -648.12418110    Delta=-2.91D-04
NORM(A)= 0.11851709D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68965598    E(CORR)=    -648.12431951    Delta=-1.38D-04
NORM(A)= 0.24823606D+01
Iteration Nr.  10
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.67842813    E(CORR)=    -648.11309166    Delta= 1.12D-02
NORM(A)= 0.11691946D+01
Iteration Nr.  11
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68817147    E(CORR)=    -648.12283500    Delta=-9.74D-03
NORM(A)= 0.11596592D+01
Iteration Nr.  12
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68835919    E(CORR)=    -648.12302272    Delta=-1.88D-04
NORM(A)= 0.11582072D+01
Iteration Nr.  13
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68828067    E(CORR)=    -648.12294420    Delta= 7.85D-05
NORM(A)= 0.11580624D+01
Iteration Nr.  14
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68830650    E(CORR)=    -648.12297003    Delta=-2.58D-05
NORM(A)= 0.11581398D+01
Iteration Nr.  15
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68842910    E(CORR)=    -648.12309263    Delta=-1.23D-04
NORM(A)= 0.11581369D+01
Iteration Nr.  16
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68861753    E(CORR)=    -648.12328105    Delta=-1.88D-04
NORM(A)= 0.11610782D+01
Iteration Nr.  17
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68875979    E(CORR)=    -648.12342331    Delta=-1.42D-04
NORM(A)= 0.11679751D+01
Iteration Nr.  18
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68912049    E(CORR)=    -648.12378402    Delta=-3.61D-04
NORM(A)= 0.12041065D+01
Iteration Nr.  19
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68980211    E(CORR)=    -648.12446564    Delta=-6.82D-04
NORM(A)= 0.12630570D+01
Iteration Nr.  20
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69031049    E(CORR)=    -648.12497402    Delta=-5.08D-04
NORM(A)= 0.13455646D+01
Iteration Nr.  21
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69084078    E(CORR)=    -648.12550430    Delta=-5.30D-04
NORM(A)= 0.15913312D+01
Iteration Nr.  22
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69204304    E(CORR)=    -648.12670656    Delta=-1.20D-03
NORM(A)= 0.21298244D+01
Iteration Nr.  23
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69303737    E(CORR)=    -648.12770089    Delta=-9.94D-04
NORM(A)= 0.55478044D+01
Iteration Nr.  24
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.70113072    E(CORR)=    -648.13579425    Delta=-8.09D-03
NORM(A)= 0.13513993D+01
Iteration Nr.  25
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69059159    E(CORR)=    -648.12525511    Delta= 1.05D-02
NORM(A)= 0.17700849D+01
Iteration Nr.  26
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69343990    E(CORR)=    -648.12810343    Delta=-2.85D-03
NORM(A)= 0.16905233D+01
Iteration Nr.  27
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69234788    E(CORR)=    -648.12701141    Delta= 1.09D-03
NORM(A)= 0.14665046D+01
Iteration Nr.  28
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69123273    E(CORR)=    -648.12589626    Delta= 1.12D-03
NORM(A)= 0.14221747D+01
Iteration Nr.  29
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69082542    E(CORR)=    -648.12548895    Delta= 4.07D-04
NORM(A)= 0.13556910D+01
Iteration Nr.  30
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69043016    E(CORR)=    -648.12509368    Delta= 3.95D-04
NORM(A)= 0.14603019D+01
Iteration Nr.  31
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69088123    E(CORR)=    -648.12554476    Delta=-4.51D-04
NORM(A)= 0.18898538D+01
Iteration Nr.  32
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69198338    E(CORR)=    -648.12664691    Delta=-1.10D-03
NORM(A)= 0.12166734D+01
Iteration Nr.  33
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68916447    E(CORR)=    -648.12382800    Delta= 2.82D-03
NORM(A)= 0.13149645D+01
Iteration Nr.  34
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68995472    E(CORR)=    -648.12461825    Delta=-7.90D-04
NORM(A)= 0.13663055D+01
Iteration Nr.  35
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68981126    E(CORR)=    -648.12447478    Delta= 1.43D-04
NORM(A)= 0.20239009D+01
Iteration Nr.  36
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.69088801    E(CORR)=    -648.12555154    Delta=-1.08D-03
NORM(A)= 0.26574282D+01
Iteration Nr.  37
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68838965    E(CORR)=    -648.12305317    Delta= 2.50D-03
NORM(A)= 0.15311710D+01
Iteration Nr.  38
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68817433    E(CORR)=    -648.12283786    Delta= 2.15D-04
NORM(A)= 0.12418875D+01
Iteration Nr.  39
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68885969    E(CORR)=    -648.12352321    Delta=-6.85D-04
NORM(A)= 0.12461633D+01
Iteration Nr.  40
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68892681    E(CORR)=    -648.12359034    Delta=-6.71D-05
NORM(A)= 0.12291596D+01
Iteration Nr.  41
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68901356    E(CORR)=    -648.12367709    Delta=-8.67D-05
NORM(A)= 0.64533705D+01
Iteration Nr.  42
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68211434    E(CORR)=    -648.11677787    Delta= 6.90D-03
NORM(A)= 0.15119282D+01
Iteration Nr.  43
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68839767    E(CORR)=    -648.12306119    Delta=-6.28D-03
NORM(A)= 0.12601980D+01
Iteration Nr.  44
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68874686    E(CORR)=    -648.12341039    Delta=-3.49D-04
NORM(A)= 0.12903809D+01
Iteration Nr.  45
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68864067    E(CORR)=    -648.12330419    Delta= 1.06D-04
NORM(A)= 0.13670384D+01
Iteration Nr.  46
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68836576    E(CORR)=    -648.12302929    Delta= 2.75D-04
NORM(A)= 0.26695435D+01
Iteration Nr.  47
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68473050    E(CORR)=    -648.11939403    Delta= 3.64D-03
NORM(A)= 0.12416452D+01
Iteration Nr.  48
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68911548    E(CORR)=    -648.12377901    Delta=-4.38D-03
NORM(A)= 0.12506315D+01
Iteration Nr.  49
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68925465    E(CORR)=    -648.12391818    Delta=-1.39D-04
NORM(A)= 0.55092426D+01
Iteration Nr.  50
**********************
DD1Dir will call FoFDir 1 times, MxPair=    456
NAB= 156 NAA= 78 NBB= 66 NumPrc=  1.
DE(Corr)= -0.68081479    E(CORR)=    -648.11547832    Delta= 8.44D-03
NORM(A)= 0.12226137D+01
*************
*MAX. CYCLES*
*************
Dominant configurations:
***********************
Spin Case       I J A B       Value
AA          20       22          -0.242775D+01
AA          20       26          0.562950D+00
AA          20       29          -0.247020D+00
AA          21       22          0.118362D+01
AA          21       23          0.532501D+00
AA          21       24          -0.201828D+00
AA          21       25          0.175104D+00
AA          21       26          -0.248830D+00
AA          21       27          0.105540D+00
AA          21       28          -0.172353D+00
AA          21       29          0.114090D+00
AA          21       37          -0.105132D+00
BB          20       21          0.158011D+01
BB          20       22          -0.383273D+01
BB          20       23          -0.571982D+00
BB          20       24          -0.159252D+01
BB          20       25          -0.308671D+00
BB          20       26          -0.578202D+00
BB          20       27          0.269817D+00
BB          20       28          0.144856D+00
BB          20       29          0.155016D+00
BB          20       30          0.164897D+00
BB          20       34          -0.345403D+00
BB          20       35          0.179630D+00
BB          20       36          0.411336D+00
BB          20       37          0.135096D+00
BB          20       38          0.179975D+00
BB          20       40          0.238591D+00
BB          20       43          0.112280D+00
AAAA       13 16 22 55    0.124510D+00
AAAA       20 21 22 38    0.125878D+00
ABAB       13 14 22 22    0.118895D+00
ABAB       13 16 22 55    -0.110362D+00
ABAB       13 19 22 32    0.227371D+00
ABAB       13 19 22 39    -0.270312D+00
ABAB       13 19 22 41    0.178462D+00
ABAB       13 19 22 76    0.101078D+00
ABAB       13 20 33 22    0.150251D+00
ABAB       13 20 77 22    0.118646D+00
ABAB       15 20 34 22    -0.172311D+00
ABAB       15 20 78 22    -0.122376D+00
ABAB       16 14 55 22    -0.216065D+00
ABAB       16 20 37 22    -0.110719D+00
ABAB       20 14 22 34    -0.111825D+00
ABAB       20 14 77 22    -0.108437D+00
ABAB       20 19 22 33    0.204236D+00
ABAB       20 19 22 79    0.131398D+00
ABAB       20 20 22 21    -0.190324D+00
ABAB       20 20 22 22    -0.140100D+00
ABAB       20 20 22 36    -0.113654D+00
ABAB       20 20 22 37    0.164208D+00
ABAB       20 20 36 22    0.231043D+00
ABAB       20 20 75 22    0.143249D+00
ABAB       21 14 78 22    -0.135555D+00
ABAB       21 20 22 21    0.121704D+00
ABAB       21 20 22 25    -0.105324D+00
ABAB       21 20 23 22    -0.277656D+00
ABAB       21 20 23 23    -0.107419D+00
ABAB       21 20 23 24    0.294721D+00
ABAB       21 20 24 22    -0.264864D+00
ABAB       21 20 24 23    -0.217721D+00
ABAB       21 20 24 24    0.110043D+00
ABAB       21 20 25 22    0.254329D+00
ABAB       21 20 25 24    -0.213630D+00
ABAB       21 20 26 21    -0.108184D+00
ABAB       21 20 28 22    -0.111124D+00
ABAB       21 20 37 22    -0.158131D+00
ABAB       21 20 38 22    0.242660D+00
BBBB       14 15 22 55    -0.104543D+00
BBBB       14 16 22 55    0.169320D+00
BBBB       14 19 21 39    -0.103536D+00
BBBB       14 19 22 32    -0.249841D+00
BBBB       14 19 22 39    0.288933D+00
BBBB       14 19 22 41    -0.189505D+00
BBBB       14 19 24 32    -0.111339D+00
BBBB       14 19 24 39    0.128369D+00
BBBB       14 20 22 34    0.105949D+00
BBBB       16 20 22 36    -0.106624D+00
BBBB       19 20 21 33    0.102676D+00
BBBB       19 20 22 33    -0.254577D+00
BBBB       19 20 22 79    -0.138427D+00
BBBB       19 20 24 33    -0.108574D+00
Largest amplitude= 3.83D+00
Error termination via Lnk1e in d:\G09W\l913.exe at Tue Jun 22 21:32:22 2021.
Job cpu time:  0 days  0 hours 48 minutes 11.0 seconds.
File lengths (MBytes):  RWF= 395 Int=    0 D2E=    0 Chk=    1 Scr=    1

作者
Author: sobereva 时间: 2021-6-23 17:01

可惜没如果发表于 2021-6-23 16:28
老师您好下面是我的输出文件您觉得我这个结果文件是在优化构型出现问题了还是本身这个体系就不适合 ...

输出文件这么长，绝对不要直接贴，必须上传输出文件

(, 下载次数 Times of downloads: 63)

作者
Author: wzkchem5 时间: 2021-6-23 19:15

可惜没如果发表于 2021-6-23 09:28
老师您好下面是我的输出文件您觉得我这个结果文件是在优化构型出现问题了还是本身这个体系就不适合 ...

我一直在说，叫你检查你的分子有没有多参考态性质，可是你总是忽略这句话。还是说你不知道什么叫多参考态性质？

作者
Author: 可惜没如果 时间: 2021-6-24 14:03

wzkchem5 发表于 2021-6-23 19:15
我一直在说，叫你检查你的分子有没有多参考态性质，可是你总是忽略这句话。还是说你不知道什么叫多参考态 ...

谢谢老师我加入了一个收敛条件已经可以做了在此非常感谢您的耐心回复也祝您工作顺利

作者
Author: 可惜没如果 时间: 2021-6-24 14:04

sobereva 发表于 2021-6-23 17:01
输出文件这么长，绝对不要直接贴，必须上传输出文件

谢谢老师的耐心回复

作者
Author: zjxitcc 时间: 2021-6-24 14:42

可惜没如果发表于 2021-6-24 14:04
谢谢老师的耐心回复

问题是你还是没改成上传输出文件。。。还是保留着巨长的帖子内容

作者
Author: wzkchem5 时间: 2021-6-24 15:22

可惜没如果发表于 2021-6-24 07:03
谢谢老师我加入了一个收敛条件已经可以做了在此非常感谢您的耐心回复也祝您工作顺利

不是，你怎么还是回避我的问题？
如果你的体系有明显的多参考态性质，即使收敛了，结果也是不能发表的。这根本就不是是否收敛的问题了。

作者
Author: zjxitcc 时间: 2021-6-26 11:00
本帖最后由 zjxitcc 于 2022-9-15 18:33 编辑

wzkchem5 发表于 2021-6-24 15:22
不是，你怎么还是回避我的问题？
如果你的体系有明显的多参考态性质，即使收敛了，结果也是不能发表的。 ...

很多组仅仅是保证normal termination就不管了

太可怕了

作者
Author: wzkchem5 时间: 2021-6-26 14:25

zjxitcc 发表于 2021-6-26 04:00
很多组仅仅是保证normal termination就不管了

那个体系是三个彼此之间不成键的部分，一个是CH，一个是O2，一个是Cl。这种体系要是用broken symmetry reference，那可能也勉强可以，不过我打赌ta没有用

作者
Author: 张家铭 时间: 2021-6-26 20:33

可惜没如果发表于 2021-6-23 16:28
老师您好下面是我的输出文件您觉得我这个结果文件是在优化构型出现问题了还是本身这个体系就不适合 ...

以后不用截图这么长，最末尾，你截图就可以。

作者
Author: biogon 时间: 2021-7-31 17:59

wzkchem5 发表于 2021-6-24 15:22
不是，你怎么还是回避我的问题？
如果你的体系有明显的多参考态性质，即使收敛了，结果也是不能发表的。 ...

我算DLPNO-STEOM在DLPNO-IP-EOM阶段的时候耦合簇不收敛，这时候会不会也存在这种问题

作者
Author: wzkchem5 时间: 2021-7-31 18:29

biogon 发表于 2021-7-31 10:59
我算DLPNO-STEOM在DLPNO-IP-EOM阶段的时候耦合簇不收敛，这时候会不会也存在这种问题

有可能，可以做个FOD计算看一下多参考态成分

作者
Author: wyq020128 时间: 2024-12-3 15:47

可惜没如果发表于 2021-6-24 14:03
谢谢老师我加入了一个收敛条件已经可以做了在此非常感谢您的耐心回复也祝您工作顺利

您好，可以问一下加入的收敛条件是啥吗，我遇到了同样的问题。

作者
Author: wyq020128 时间: 2025-9-11 10:56

可惜没如果发表于 2021-6-24 14:03
谢谢老师我加入了一个收敛条件已经可以做了在此非常感谢您的耐心回复也祝您工作顺利

你好，你加了什么条件收敛的呢？

作者
Author: zjxitcc 时间: 2025-9-11 11:08

wyq020128 发表于 2025-9-11 10:56
你好，你加了什么条件收敛的呢？

最好是具体问题具体分析，你有问题可以另开一贴，不要效仿题主。他展示的体系几何结构很奇怪，体系又很小，这种情况往往应当选择用多参考方法计算，然而他却使用UHF-based QCISD(T)，并且不愿意参与后续的讨论，自己整了个不回复大家的“奇技淫巧”，即使收敛了结果也未必可信（没有展示出可信度高的理由和数据）。

作者
Author: Uus/pMeC6H4-/キ 时间: 2025-9-11 13:21
本帖最后由 Uus/pMeC6H4-/キ于 2025-9-11 13:33 编辑

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