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标题: 求助各位，计算磷酸银的LUMO,HOMO时出现了301报错 [打印本页]

作者
Author: XXXX0522 时间: 2025-5-30 10:12
标题: 求助各位，计算磷酸银的LUMO,HOMO时出现了301报错
计算文件
%nprocshared=4
%mem=1500MB
%chk=C:\Users\ppc\Desktop\AG-1.chk
# opt freq b3lyp/6-311g(d) em=gd3bj

Title Card Required

0 1
P                -1.24168625 0.18325746 0.48036819
O                0.25542355 0.30916185 0.39531903
O                -1.81221044 -0.73861630 -0.84203527
O                -1.94799736 1.73996527 0.43694686
O                -1.66611209 -0.59464975 1.94283976
Ag             -3.80198955 -0.90595334 -0.72899810
Ag             -1.28071761 2.81818020 1.98361758
Ag             -0.84001722 -2.41536063 1.99362494

1 2 2.0 3 1.0 4 1.0 5 1.0
2
3
4
5
6
7
8

————————————————————————
报错文件
Entering Link 1 = C:\G16W\l1.exe PID=    20356.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
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This is part of the Gaussian(R) 16 program.  It is based on
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---------------------------------------------------------------

Cite this work as:
Gaussian 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.

******************************************
Gaussian 16:  EM64W-G16RevA.03 17-Dec-2016
            30-May-2025
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=1500MB
%chk=C:\Users\ppc\Desktop\AG-1.chk
--------------------------------------------
# opt freq b3lyp/6-311g(d) geom=connectivity
--------------------------------------------
1/18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
P                   -1.24169 0.18326 0.48037
O                   0.25542 0.30916 0.39532
O                   -1.81221  -0.73862  -0.84204
O                   -1.948    1.73997 0.43695
O                   -1.66611  -0.59465 1.94284
Ag                -3.80199  -0.90595  -0.729
Ag                -1.28072 2.81818 1.98362
Ag                -0.84002  -2.41536 1.99362

Add virtual bond connecting atoms Ag8       and O5       Dist= 3.78D+00.
Add virtual bond connecting atoms Ag6       and O3       Dist= 3.78D+00.
Add virtual bond connecting atoms Ag7       and O4       Dist= 3.78D+00.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                1.5048       estimate D2E/DX2             !
! R2 R(1,3)                1.71          estimate D2E/DX2             !
! R3 R(1,4)                1.71          estimate D2E/DX2             !
! R4 R(1,5)                1.71          estimate D2E/DX2             !
! R5 R(3,6)                2.0          estimate D2E/DX2             !
! R6 R(4,7)                2.0          estimate D2E/DX2             !
! R7 R(5,8)                2.0          estimate D2E/DX2             !
! A1 A(2,1,3)             109.4712       estimate D2E/DX2             !
! A2 A(2,1,4)             109.4712       estimate D2E/DX2             !
! A3 A(2,1,5)             109.4712       estimate D2E/DX2             !
! A4 A(3,1,4)             109.4712       estimate D2E/DX2             !
! A5 A(3,1,5)             109.4712       estimate D2E/DX2             !
! A6 A(4,1,5)             109.4712       estimate D2E/DX2             !
! A7 A(1,3,6)             109.4712       estimate D2E/DX2             !
! A8 A(1,4,7)             109.4712       estimate D2E/DX2             !
! A9 A(1,5,8)             109.4712       estimate D2E/DX2             !
! D1 D(2,1,3,6)          180.0          estimate D2E/DX2             !
! D2 D(4,1,3,6)          -60.0          estimate D2E/DX2             !
! D3 D(5,1,3,6)          60.0          estimate D2E/DX2             !
! D4 D(2,1,4,7)          -60.0          estimate D2E/DX2             !
! D5 D(3,1,4,7)          180.0          estimate D2E/DX2             !
! D6 D(5,1,4,7)          60.0          estimate D2E/DX2             !
! D7 D(2,1,5,8)          -60.0          estimate D2E/DX2             !
! D8 D(3,1,5,8)          60.0          estimate D2E/DX2             !
! D9 D(4,1,5,8)          180.0          estimate D2E/DX2             !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run=    35 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       15          0    -1.241686 0.183257 0.480368
   2       8          0       0.255424 0.309162 0.395319
   3       8          0    -1.812210 -0.738616 -0.842035
   4       8          0    -1.947997 1.739965 0.436947
   5       8          0    -1.666112 -0.594650 1.942840
   6       47          0    -3.801990 -0.905953 -0.728998
   7       47          0    -1.280718 2.818180 1.983618
   8       47          0    -0.840017 -2.415361 1.993625
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  P 0.000000
   2  O 1.504800 0.000000
   3  O 1.710000 2.627545 0.000000
   4  O 1.710000 2.627545 2.792418 0.000000
   5  O 1.710000 2.627545 2.792418 2.792418 0.000000
   6  Ag 3.033826 4.382145 2.000000 3.434763 3.434763
   7  Ag 3.033826 3.343291 4.573576 2.000000 3.434763
   8  Ag 3.033826 3.343291 3.434763 4.573576 2.000000
                  6       7       8
   6  Ag 0.000000
   7  Ag 5.252073 0.000000
   8  Ag 4.297007 5.252073 0.000000
Stoichiometry Ag3O4P
Framework group  C1[X(Ag3O4P)]
Deg. of freedom 18
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       15          0    -0.249723 -0.000850 0.723427
   2       8          0    -0.678869 -0.927964 1.828287
   3       8          0       1.098066 0.916056 1.239998
   4       8          0    -1.538429 1.052048 0.330054
   5       8          0       0.178859 -0.917117 -0.655295
   6       47          0       1.668436 2.148265 -0.228450
   7       47          0    -3.114791 -0.020358 -0.274123
   8       47          0       1.686118 -2.148576 -0.195210
---------------------------------------------------------------------
Rotational constants (GHZ):          0.4335485          0.2767622          0.1837122
Standard basis: 6-311G(d) (5D, 7F)
Atomic number out of range for 6-311G basis.
Error termination via Lnk1e in C:\G16W\l301.exe at Fri May 30 10:08:55 2025.
Elapsed time:    0 days  0 hours  0 minutes  0.4 seconds.
File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    1 Scr=    1

作者
Author: tonganlhy 时间: 2025-5-30 10:26
6-311g(d)不支持Ag，换tzvp或者def2tzvp

注意看这一句，学会自己分析
Atomic number out of range for 6-311G basis.

作者
Author: Uus/pMeC6H4-/キ 时间: 2025-5-30 10:27
表面的问题出在6-311G(d)基组没有对银的定义，但取决于你实际研究体系的状态，很可能从一开始用Gaussian计算孤立Ag3PO4小分子看HOMO-LUMO的决定就是错误的，而应该用第一性原理软件对周期性的磷酸银晶体计算能带结构。此外打个预防针，必须阅读下述博文考虑用HOMO和LUMO讨论问题的严谨性。
正确地认识分子的能隙(gap)、HOMO和LUMO
http://sobereva.com/543（http://bbs.keinsci.com/thread-16758-1-1.html）

作者
Author: sobereva 时间: 2025-5-30 10:38
Ag通常用赝势基组，仔细看此文
谈谈赝势基组的选用
http://sobereva.com/373（http://bbs.keinsci.com/thread-5625-1-1.html）

作者
Author: XXXX0522 时间: 2025-5-30 10:56

Uus/pMeC6H4-/キ发表于 2025-5-30 10:27
表面的问题出在6-311G(d)基组没有对银的定义，但取决于你实际研究体系的状态，很可能从一开始用Gaussian计 ...

谢谢

作者
Author: XXXX0522 时间: 2025-5-30 11:13

sobereva 发表于 2025-5-30 10:38
Ag通常用赝势基组，仔细看此文
谈谈赝势基组的选用
http://sobereva.com/373（http://bbs.keinsci.com/th ...

谢谢社长

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