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标题: CCSD（T）,def2-tzvpp算NdOF的单点能的时候报错，请教这是哪个环节出了问题 [打印本页]

作者
Author: fuzanhui 时间: 2023-4-3 15:44
标题: CCSD（T）,def2-tzvpp算NdOF的单点能的时候报错，请教这是哪个环节出了问题
各位大佬，我用CCSD（T）,def2-tzvpp算NdOF的单点能的时候报错，请教这是哪个环节出了问题？谢谢，分子结构是事先经过SDD，DFT，B3LYP优化过的.

输入文件：
%chk=D:\gs\NdOFtz\NdOFtz.chk
# ccsd(t)/gen geom=connectivity

NdOFtz_E

0 2
Nd                0.00000000 0.23227861 0.00000000
F                -1.53128785 -1.22177209 0.00000000
O                1.72269883 -0.36759601 0.00000000

1 2 1.0 3 1.0
2
3

@C:\ma-tzvpp.txt

输出文件报错：
Entering Link 1 = C:\G09W\l1.exe PID=    26496.

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Cite this work as:
Gaussian 09, Revision D.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, 2013.

******************************************
Gaussian 09:  IA32W-G09RevD.01 24-Apr-2013
            03-Apr-2023
******************************************
%chk=D:\gs\NdOFtz\NdOFtz.chk
-------------------------------
# ccsd(t)/gen geom=connectivity
-------------------------------
1/38=1,57=2/1;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=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=7,14=2/13;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
--------
NdOFtz_E
--------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 2
Nd                   0.       0.23228 0.
F                   -1.53129  -1.22177 0.
O                   1.7227 -0.3676 0.

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       60          0       0.000000 0.232279 0.000000
   2       9          0    -1.531288 -1.221772 0.000000
   3       8          0       1.722699 -0.367596 0.000000
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3
   1  Nd 0.000000
   2  F 2.111660 0.000000
   3  O 1.824155 3.364230 0.000000
Stoichiometry FNdO(2)
Framework group  CS[SG(FNdO)]
Deg. of freedom    3
Full point group                CS    NOp 2
Largest Abelian subgroup       CS    NOp 2
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       60          0       0.000000 0.232279 0.000000
   2       9          0    -1.531288 -1.221772 0.000000
   3       8          0       1.722699 -0.367596 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ):    18.0639004    4.9489689    3.8846821
General basis read from cards:  (5D, 7F)
There are 145 symmetry adapted cartesian basis functions of A'  symmetry.
There are 70 symmetry adapted cartesian basis functions of A"  symmetry.
There are 116 symmetry adapted basis functions of A'  symmetry.
There are 60 symmetry adapted basis functions of A"  symmetry.
176 basis functions, 355 primitive gaussians, 215 cartesian basis functions
39 alpha electrons    38 beta electrons
   nuclear repulsion energy    285.8934001596 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 176 RedAO= T EigKep=  1.49D-03  NBF= 116 60
NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 116 60
ExpMin= 7.23D-03 ExpMax= 6.79D+04 ExpMxC= 9.40D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
Harris functional with IExCor=  205 and IRadAn=    5 diagonalized for initial guess.
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  60.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      wScrn=  0.000000 ICntrl=    500 IOpCl=  0 I1Cent= 200000004 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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') (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') (A') (A") (A') (A") (A') (A")
               (A') (A') (A") (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')
               (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") (A') (A') (A") (A') (A") (A')
               (A") (A') (A') (A") (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.
EnCoef did 100 forward-backward iterations
EnCoef did    4 forward-backward iterations
EnCoef did    1 forward-backward iterations
EnCoef did    3 forward-backward iterations
EnCoef did    4 forward-backward iterations
EnCoef did    3 forward-backward iterations
EnCoef did    2 forward-backward iterations
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
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
Restarting incremental Fock formation.
Restarting incremental Fock formation.
SCF Done:  E(UHF) =  -6639.80545755    A.U. after 68 cycles
         NFock= 68  Conv=0.95D-08    -V/T= 3.0398
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation    0.7569, after    0.7500
ExpMin= 7.23D-03 ExpMax= 6.79D+04 ExpMxC= 9.40D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  60.
Largest valence mixing into a core orbital is  6.32D-01
Largest core mixing into a valence orbital is  3.36D-01
Excessive mixing of frozen core and valence orbitals.
Error termination via Lnk1e in C:\G09W\l801.exe at Mon Apr 03 15:20:39 2023.
Job cpu time:    0 days  0 hours 15 minutes 52.0 seconds.
File lengths (MBytes):  RWF=    31 Int=    0 D2E=    0 Chk=    4 Scr=    1

作者
Author: mfdsrax2 时间: 2023-4-3 16:21
Excessive mixing of frozen core and valence orbitals.

原子太大了不能冻核，用CCSD(T,Full)可以解决

作者
Author: 北大-陶豫 时间: 2023-4-3 17:20
本帖最后由北大-陶豫于 2023-4-3 17:25 编辑

SCF就爆了吧，-V/T= 3.0398 明显不对（正常值是在2左右），建议先把HF搞收敛了再说。可以读之前B3LYP收敛的波函数（hopefully你之前B3LYP的波函数没出现-V/T很离谱的问题）。
CC系列的方法主要针对的是动态关联，恐怕不适合你这种静态关联强的体系（即使SCF收敛了，CC迭代也容易不收敛），可以考虑改用CAS系列的方法。

作者
Author: hebrewsnabla 时间: 2023-4-3 17:58

北大-陶豫发表于 2023-4-3 17:20
SCF就爆了吧，-V/T= 3.0398 明显不对（正常值是在2左右），建议先把HF搞收敛了再说。可以读之前B3LYP收敛的 ...

-V/T= 3.0398 明显不对（正常值是在2左右），

用了赝势的话，不必符合此规律。

作者
Author: fuzanhui 时间: 2023-4-3 18:02

北大-陶豫发表于 2023-4-3 17:20
SCF就爆了吧，-V/T= 3.0398 明显不对（正常值是在2左右），建议先把HF搞收敛了再说。可以读之前B3LYP收敛的 ...

用B3LYP优化结构和振动分析的时候-V/T看起来是正常的。SCF Done: E(UB3LYP) = -736.598138673 A.U. after 83 cycles
NFock= 83 Conv=0.90D-08 -V/T= 2.7805

作者
Author: fuzanhui 时间: 2023-4-3 18:07

mfdsrax2 发表于 2023-4-3 16:21
Excessive mixing of frozen core and valence orbitals.

原子太大了不能冻核，用CCSD(T,Full)可以解决

您好。

输入文件这样修改吗？
%chk=D:\gs\NdOFtz\NdOFtz.chk
# ccsd(t,full)/gen geom=connectivity

NdOFtz_E

0 2
Nd                0.00000000 0.23227861 0.00000000
F                -1.53128785 -1.22177209 0.00000000
O                1.72269883 -0.36759601 0.00000000

1 2 1.0 3 1.0
2
3

@C:\ma-tzvpp.txt

作者
Author: mfdsrax2 时间: 2023-4-3 18:34

fuzanhui 发表于 2023-4-3 18:07
您好。

输入文件这样修改吗？

是的，不过不冻核会慢点，你再试试

作者
Author: Satoru 时间: 2023-4-3 20:02
本帖最后由 Satoru 于 2023-4-4 10:17 编辑

自定义赝势应该用genecp，看你的输出文件应该是没读进来赝势，只读了价层轨道的基组。楼上提到的Virial比的问题可能也是这个原因

作者
Author: sobereva 时间: 2023-4-4 06:46
描述和实际不符。你明明试图用ma-TZVPP，却说的用def2-TZVPP

下文明确给了考虑赝势时候的例子，照抄就完了
给def2以ma-方式加弥散函数的Gaussian格式的基组定义文件（含所有def2支持的元素）
http://sobereva.com/509（http://bbs.keinsci.com/thread-14370-1-1.html）

作者
Author: 北大-陶豫 时间: 2023-4-4 11:39

hebrewsnabla 发表于 2023-4-3 17:58
用了赝势的话，不必符合此规律。

嗷对，谢谢指正

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