计算化学公社

标题: 求教，在用Gaussian计算金-氯形成的团簇的时候如何写输入文件(基组见下文）？ [打印本页]

作者
Author: xyzqbz 时间: 2022-5-19 15:35
标题: 求教，在用Gaussian计算金-氯形成的团簇的时候如何写输入文件(基组见下文）？
我们所研究的是金（Au）与氯(Cl)所形成的的团簇，团簇带有一个单位的负电荷。由于是接手的之前的师姐遗留下来的未完成的工作，各个原子的数量和坐标已知。但是在运行输入文件的时候报错，不知道怎么写输入文件。我们使用的方法是MP2方法，
对于金原子，固定全程使用ECP60MDF基组，
对于氯原子则先后使用TZVP cc-pVTZ aug-cc-pVTZ基组进行优化，
有没有大佬可以告诉我如何书写输入文件？

作者
Author: wzkchem5 时间: 2022-5-19 15:59
过渡金属团簇不要用MP2之类的微扰方法，因为微扰展开很可能不收敛，结果不可靠。应该用BP86等泛函。仔细阅读http://sobereva.com/272
另外把你报错的完整输入文件以及完整的报错信息贴上来，如果你不说报错信息的话，比如万一是自旋多重度设错了，我们又不知道你的团簇到底长什么样的话，那我们即便再聪明也不可能让你写出正确的输入文件。这是提问计算化学问题的常识：但凡提到报错，必须贴完整的报错信息上来。

作者
Author: xyzqbz 时间: 2022-5-19 17:32
%mem=1200MW
%nprocshared=20
#p mp2/genecp geom=connectivity freq=noraman pseudo=read int=acc2e=11

Title Card Required

-1 1
Cl             -3.33790100 -0.00006500 -0.00180400
Cl                1.53673700 -0.00379000 2.25461700
Cl                1.54458400 0.00379800 -2.25299200
Au                1.52737400 0.00000600 0.00078900
Au             -1.05974800 0.00000400 -0.00047000
Cl             -0.95819400 -2.28313600 -0.00439700
Cl             -0.95831400 2.28314300 0.00309400

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

Cl    0
S 13 1.00
456100.0000000             0.492970D-04
  68330.0000000             0.383029D-03
  15550.0000000             0.200854D-02
4405.0000000             0.838558D-02
1439.0000000             0.294703D-01
520.4000000             0.878325D-01
203.1000000             0.211473D+00
   83.9600000             0.365364D+00
   36.2000000             0.340884D+00
   15.8300000             0.102133D+00
   6.3340000             0.311675D-02
   2.6940000             0.105751D-02
   0.4313000             0.156136D-03
S 13 1.00
456100.0000000          -0.138304D-04
  68330.0000000          -0.107279D-03
  15550.0000000          -0.565083D-03
4405.0000000          -0.236135D-02
1439.0000000          -0.845886D-02
520.4000000          -0.259638D-01
203.1000000          -0.686362D-01
   83.9600000          -0.141874D+00
   36.2000000          -0.199319D+00
   15.8300000          -0.195662D-01
   6.3340000             0.499741D+00
   2.6940000             0.563736D+00
   0.4313000          -0.835091D-02
S 13 1.00
456100.0000000             0.418546D-05
  68330.0000000             0.324395D-04
  15550.0000000             0.171105D-03
4405.0000000             0.714176D-03
1439.0000000             0.256705D-02
520.4000000             0.788552D-02
203.1000000             0.210867D-01
   83.9600000             0.442264D-01
   36.2000000             0.651670D-01
   15.8300000             0.603012D-02
   6.3340000          -0.206495D+00
   2.6940000          -0.405871D+00
   0.4313000             0.725661D+00
S 1 1.00
   0.9768000             1.0000000
S 1 1.00
   0.1625000             1.0000000
S 1 1.00
   0.0591000             1.0000000
P 7 1.00
663.3000000             0.240448D-02
156.8000000             0.192148D-01
   49.9800000             0.885097D-01
   18.4200000             0.256020D+00
   7.2400000             0.436927D+00
   2.9220000             0.350334D+00
   0.3818000          -0.458423D-02
P 7 1.00
663.3000000          -0.652145D-03
156.8000000          -0.519445D-02
   49.9800000          -0.246938D-01
   18.4200000          -0.728167D-01
   7.2400000          -0.134030D+00
   2.9220000          -0.947742D-01
   0.3818000             0.564667D+00
P 1 1.00
   1.0220000             1.0000000
P 1 1.00
   0.1301000             1.0000000
P 1 1.00
   0.0419000             1.0000000
D 1 1.00
   1.0460000             1.0000000
D 1 1.00
   0.3440000             1.0000000
D 1 1.00
   0.1350000             1.0000000
F 1 1.00
   0.7060000             1.0000000
F 1 1.00
   0.3120000             1.0000000
****
Au 0
MDF60
****

Au 0
MDF60

作者
Author: xyzqbz 时间: 2022-5-19 17:33

wzkchem5 发表于 2022-5-19 15:59
过渡金属团簇不要用MP2之类的微扰方法，因为微扰展开很可能不收敛，结果不可靠。应该用BP86等泛函。仔细阅 ...

谢谢您的回复，我已经把完整的报错文件贴了上来

作者
Author: wzkchem5 时间: 2022-5-19 17:44

xyzqbz 发表于 2022-5-19 10:33
谢谢您的回复，我已经把完整的报错文件贴了上来

把输出文件里的报错信息也贴一下

作者
Author: xyzqbz 时间: 2022-5-19 19:04
Entering Gaussian System, Link 0=g09
Input=Au2Cl5-38.gjf
Output=Au2Cl5-38.log
Initial command:
/home/customer/software/g09/l1.exe "/home/scrath/Gau-142520.inp" -scrdir="/home/scrath/"
Entering Link 1 = /home/customer/software/g09/l1.exe PID= 142521.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
         Gaussian, Inc.  All Rights Reserved.

This is part of the Gaussian(R) 09 program.  It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under FAR:

                  RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.

Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492


---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------


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:  EM64L-G09RevD.01 24-Apr-2013
            19-May-2022
******************************************
%mem=1200MW
%nprocshared=20
Will use up to 20 processors via shared memory.
---------------------------------------------------------------------
#p mp2/genecp geom=connectivity freq=noraman pseudo=read int=acc2e=11
---------------------------------------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=9,16=1,17=8,25=1,30=1,71=2,140=1/1,2,3;
4//1;
5/5=2,38=5,87=11,98=1/2;
8/6=3,8=1,10=1,19=11,30=-1,87=11/1;
9/15=3,16=-3,87=11/6;
11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3,87=11/1,2,10;
10/6=2,21=1,87=11/2;
8/6=4,8=1,10=1,19=11,30=-1,87=11/11,4;
10/5=1,20=4,87=11/2;
11/12=2,14=11,16=1,17=2,28=-2,42=3,87=11/2,10,12;
6/7=2,8=2,9=2,10=2/1;
7/8=1,10=1,12=2,25=1,44=2,87=11/1,2,3,16;
1/10=4,30=1/3;
99//99;
Leave Link 1 at Thu May 19 15:48:44 2022, MaxMem=  1258291200 cpu:       0.8
(Enter /home/customer/software/g09/l101.exe)
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = -1 Multiplicity = 1
Cl                -3.3379 -0.00007  -0.0018
Cl                   1.53674  -0.00379 2.25462
Cl                   1.54458 0.0038 -2.25299
Au                   1.52737 0.00001 0.00079
Au                -1.05975 0.    -0.00047
Cl                -0.95819  -2.28314  -0.0044
Cl                -0.95831 2.28314 0.00309

NAtoms=    7 NQM=       7 NQMF=    0 NMMI=    0 NMMIF=    0
            NMic=    0 NMicF=    0.
                  Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom       1          2          3          4          5          6          7
IAtWgt=       35       35       35       197       197       35       35
AtmWgt=  34.9688527  34.9688527  34.9688527 196.9666000 196.9666000  34.9688527  34.9688527
NucSpn=          3          3          3          3          3          3          3
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= -8.1650000  -8.1650000  -8.1650000  54.7000000  54.7000000  -8.1650000  -8.1650000
NMagM= 0.8218740 0.8218740 0.8218740 0.1481590 0.1481590 0.8218740 0.8218740
AtZNuc=  17.0000000  17.0000000  17.0000000  79.0000000  79.0000000  17.0000000  17.0000000
Leave Link  101 at Thu May 19 15:48:44 2022, MaxMem=  1258291200 cpu:       2.0
(Enter /home/customer/software/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run=    2 maximum allowed number of steps=    2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link  103 at Thu May 19 15:48:44 2022, MaxMem=  1258291200 cpu:       0.5
(Enter /home/customer/software/g09/l202.exe)
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       17          0    -3.337901 -0.000065 -0.001804
   2       17          0       1.536737 -0.003790 2.254617
   3       17          0       1.544584 0.003798 -2.252992
   4       79          0       1.527374 0.000006 0.000789
   5       79          0    -1.059748 0.000004 -0.000470
   6       17          0    -0.958194 -2.283136 -0.004397
   7       17          0    -0.958314 2.283143 0.003094
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Cl 0.000000
   2  Cl 5.371550 0.000000
   3  Cl 5.376479 4.507622 0.000000
   4  Au 4.865276 2.253851 2.253850 0.000000
   5  Au 2.278153 3.439065 3.443315 2.587122 0.000000
   6  Cl 3.297791 4.064879 4.068187 3.375028 2.285401
   7  Cl 3.297802 4.065058 4.068149 3.375110 2.285394
                  6       7
   6  Cl 0.000000
   7  Cl 4.566285 0.000000
Stoichiometry Au2Cl5(1-)
Framework group  C1[X(Au2Cl5)]
Deg. of freedom 15
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       17          0    -3.337901 -0.000065 -0.001804
   2       17          0       1.536737 -0.003790 2.254617
   3       17          0       1.544584 0.003798 -2.252992
   4       79          0       1.527374 0.000006 0.000789
   5       79          0    -1.059748 0.000004 -0.000470
   6       17          0    -0.958194 -2.283136 -0.004397
   7       17          0    -0.958314 2.283143 0.003094
---------------------------------------------------------------------
Rotational constants (GHZ):    0.7020845    0.3053016    0.3035946
Leave Link  202 at Thu May 19 15:48:44 2022, MaxMem=  1258291200 cpu:       0.1
(Enter /home/customer/software/g09/l301.exe)
General basis read from cards:  (5D, 7F)
Centers:    1    2    3    6    7
S 13 1.00
   Exponent=  4.5610000000D+05 Coefficients=  4.9297000000D-05
   Exponent=  6.8330000000D+04 Coefficients=  3.8302900000D-04
   Exponent=  1.5550000000D+04 Coefficients=  2.0085400000D-03
   Exponent=  4.4050000000D+03 Coefficients=  8.3855800000D-03
   Exponent=  1.4390000000D+03 Coefficients=  2.9470300000D-02
   Exponent=  5.2040000000D+02 Coefficients=  8.7832500000D-02
   Exponent=  2.0310000000D+02 Coefficients=  2.1147300000D-01
   Exponent=  8.3960000000D+01 Coefficients=  3.6536400000D-01
   Exponent=  3.6200000000D+01 Coefficients=  3.4088400000D-01
   Exponent=  1.5830000000D+01 Coefficients=  1.0213300000D-01
   Exponent=  6.3340000000D+00 Coefficients=  3.1167500000D-03
   Exponent=  2.6940000000D+00 Coefficients=  1.0575100000D-03
   Exponent=  4.3130000000D-01 Coefficients=  1.5613600000D-04
S 13 1.00
   Exponent=  4.5610000000D+05 Coefficients= -1.3830400000D-05
   Exponent=  6.8330000000D+04 Coefficients= -1.0727900000D-04
   Exponent=  1.5550000000D+04 Coefficients= -5.6508300000D-04
   Exponent=  4.4050000000D+03 Coefficients= -2.3613500000D-03
   Exponent=  1.4390000000D+03 Coefficients= -8.4588600000D-03
   Exponent=  5.2040000000D+02 Coefficients= -2.5963800000D-02
   Exponent=  2.0310000000D+02 Coefficients= -6.8636200000D-02
   Exponent=  8.3960000000D+01 Coefficients= -1.4187400000D-01
   Exponent=  3.6200000000D+01 Coefficients= -1.9931900000D-01
   Exponent=  1.5830000000D+01 Coefficients= -1.9566200000D-02
   Exponent=  6.3340000000D+00 Coefficients=  4.9974100000D-01
   Exponent=  2.6940000000D+00 Coefficients=  5.6373600000D-01
   Exponent=  4.3130000000D-01 Coefficients= -8.3509100000D-03
S 13 1.00
   Exponent=  4.5610000000D+05 Coefficients=  4.1854600000D-06
   Exponent=  6.8330000000D+04 Coefficients=  3.2439500000D-05
   Exponent=  1.5550000000D+04 Coefficients=  1.7110500000D-04
   Exponent=  4.4050000000D+03 Coefficients=  7.1417600000D-04
   Exponent=  1.4390000000D+03 Coefficients=  2.5670500000D-03
   Exponent=  5.2040000000D+02 Coefficients=  7.8855200000D-03
   Exponent=  2.0310000000D+02 Coefficients=  2.1086700000D-02
   Exponent=  8.3960000000D+01 Coefficients=  4.4226400000D-02
   Exponent=  3.6200000000D+01 Coefficients=  6.5167000000D-02
   Exponent=  1.5830000000D+01 Coefficients=  6.0301200000D-03
   Exponent=  6.3340000000D+00 Coefficients= -2.0649500000D-01
   Exponent=  2.6940000000D+00 Coefficients= -4.0587100000D-01
   Exponent=  4.3130000000D-01 Coefficients=  7.2566100000D-01
S 1 1.00
   Exponent=  9.7680000000D-01 Coefficients=  1.0000000000D+00
S 1 1.00
   Exponent=  1.6250000000D-01 Coefficients=  1.0000000000D+00
S 1 1.00
   Exponent=  5.9100000000D-02 Coefficients=  1.0000000000D+00
P 7 1.00
   Exponent=  6.6330000000D+02 Coefficients=  2.4044800000D-03
   Exponent=  1.5680000000D+02 Coefficients=  1.9214800000D-02
   Exponent=  4.9980000000D+01 Coefficients=  8.8509700000D-02
   Exponent=  1.8420000000D+01 Coefficients=  2.5602000000D-01
   Exponent=  7.2400000000D+00 Coefficients=  4.3692700000D-01
   Exponent=  2.9220000000D+00 Coefficients=  3.5033400000D-01
   Exponent=  3.8180000000D-01 Coefficients= -4.5842300000D-03
P 7 1.00
   Exponent=  6.6330000000D+02 Coefficients= -6.5214500000D-04
   Exponent=  1.5680000000D+02 Coefficients= -5.1944500000D-03
   Exponent=  4.9980000000D+01 Coefficients= -2.4693800000D-02
   Exponent=  1.8420000000D+01 Coefficients= -7.2816700000D-02
   Exponent=  7.2400000000D+00 Coefficients= -1.3403000000D-01
   Exponent=  2.9220000000D+00 Coefficients= -9.4774200000D-02
   Exponent=  3.8180000000D-01 Coefficients=  5.6466700000D-01
P 1 1.00
   Exponent=  1.0220000000D+00 Coefficients=  1.0000000000D+00
P 1 1.00
   Exponent=  1.3010000000D-01 Coefficients=  1.0000000000D+00
P 1 1.00
   Exponent=  4.1900000000D-02 Coefficients=  1.0000000000D+00
D 1 1.00
   Exponent=  1.0460000000D+00 Coefficients=  1.0000000000D+00
D 1 1.00
   Exponent=  3.4400000000D-01 Coefficients=  1.0000000000D+00
D 1 1.00
   Exponent=  1.3500000000D-01 Coefficients=  1.0000000000D+00
F 1 1.00
   Exponent=  7.0600000000D-01 Coefficients=  1.0000000000D+00
F 1 1.00
   Exponent=  3.1200000000D-01 Coefficients=  1.0000000000D+00
****
Centers:    4    5
MDF60
****
======================================================================================================
                                    Pseudopotential Parameters
======================================================================================================
  Center    Atomic    Valence    Angular    Power
  Number    Number    Electrons    Momentum    of R    Exponent       Coefficient SO-Coeffient
======================================================================================================
1       17
                                 No pseudopotential on this center.
2       17
                                 No pseudopotential on this center.
3       17
                                 No pseudopotential on this center.
4       79          19
                                    G and up
                                                   2       1.0000000       0.00000000 0.00000000
                                    S - G
                                                   2    13.2051000    426.70984000 0.00000000
                                                   2       6.6025500    35.93882400 0.00000000
                                    P - G
                                                   2    10.4520200    261.16102300 0.00000000
                                                   2       5.2260100    26.62628400 0.00000000
                                    D - G
                                                   2       7.8511000    124.75683100 0.00000000
                                                   2       3.9255500    15.77226000 0.00000000
                                    F - G
                                                   2       4.7898000    30.56847500 0.00000000
                                                   2       2.3949100       5.18377400 0.00000000
5       79          19
                                    G and up
                                                   2       1.0000000       0.00000000 0.00000000
                                    S - G
                                                   2    13.2051000    426.70984000 0.00000000
                                                   2       6.6025500    35.93882400 0.00000000
                                    P - G
                                                   2    10.4520200    261.16102300 0.00000000
                                                   2       5.2260100    26.62628400 0.00000000
                                    D - G
                                                   2       7.8511000    124.75683100 0.00000000
                                                   2       3.9255500    15.77226000 0.00000000
                                    F - G
                                                   2       4.7898000    30.56847500 0.00000000
                                                   2       2.3949100       5.18377400 0.00000000
6       17
                                 No pseudopotential on this center.
7       17
                                 No pseudopotential on this center.
======================================================================================================
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
Ernie:  65 primitive shells out of 358 were deleted.
Small exponent  0.00D+00 for AO primitive 2 shell 49 number 1 on atom 4.
Missing exponents in basis set.
Error termination via Lnk1e in /home/customer/software/g09/l301.exe at Thu May 19 15:48:44 2022.
Job cpu time:    0 days  0 hours  0 minutes  5.3 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

作者
Author: xyzqbz 时间: 2022-5-19 19:04

wzkchem5 发表于 2022-5-19 17:44
把输出文件里的报错信息也贴一下

您好，已经贴出来了，应该是这个吧

作者
Author: sobereva 时间: 2022-5-19 22:03
用过自定义基组方式使用MDF60，不直接写MDF60

noraman完全多余，对MP2默认不计算raman

写了genecp就不该再写pseudo=read

作者
Author: xyzqbz 时间: 2022-5-20 10:46

sobereva 发表于 2022-5-19 22:03
用过自定义基组方式使用MDF60，不直接写MDF60

noraman完全多余，对MP2默认不计算raman

谢谢您

作者
Author: xyzqbz 时间: 2022-5-20 17:24

sobereva 发表于 2022-5-19 22:03
用过自定义基组方式使用MDF60，不直接写MDF60

noraman完全多余，对MP2默认不计算raman

老师您好，请问可以贴一下金原子ECP60MDF写自定义基组的写法吗？我·在论坛里没有找到，下载了论坛里分享的压缩包，但是在里面也没有找到这个基组

作者
Author: sobereva 时间: 2022-5-21 04:14

xyzqbz 发表于 2022-5-20 17:24
老师您好，请问可以贴一下金原子ECP60MDF写自定义基组的写法吗？我·在论坛里没有找到，下载了论坛里分享 ...

去http://www.tc.uni-koeln.de/PP/clickpse.en.html里面下ECP60MDF的赝势和标配的赝势基组定义

注意最近大局域网里http://www.tc.uni-koeln.de/PP/clickpse.en.html可能无法访问

作者
Author: xyzqbz 时间: 2022-5-21 10:06

sobereva 发表于 2022-5-21 04:14
去http://www.tc.uni-koeln.de/PP/clickpse.en.html里面下ECP60MDF的赝势和标配的赝势基组定义

注意最 ...

非常感谢！

作者
Author: dahai2999 时间: 2025-6-4 16:10

sobereva 发表于 2022-5-21 04:14
去http://www.tc.uni-koeln.de/PP/clickpse.en.html里面下ECP60MDF的赝势和标配的赝势基组定义

注意最 ...

卢老师，刚才也遇到类似的问题：Ir 的ECP60MDF的赝势和标配的赝势基组写法问题

ECP60MDF的赝势能确定，请问ECP60MDF赝势基组（如下）选择哪一个呢？选择标准是什么呢？多谢！

******
Available basis sets for Ir, ECP60MDF:

ECP60MDF_GUESS (ECP60MWB_GUESS)
ECP60MDF_VDZ (cc-pVDZ-PP VDZ-PP)
ECP60MDF_VTZ (cc-pVTZ-PP VTZ-PP)
ECP60MDF_VQZ (cc-pVQZ-PP VQZ-PP)
ECP60MDF_V5Z (cc-pV5Z-PP V5Z-PP)
ECP60MDF_AVDZ (aug-cc-pVDZ-PP AVDZ-PP)
ECP60MDF_AVTZ (aug-cc-pVTZ-PP AVTZ-PP)
ECP60MDF_AVQZ (aug-cc-pVQZ-PP AVQZ-PP)
ECP60MDF_AV5Z (aug-cc-pV5Z-PP AV5Z-PP)
ECP60MDF_WCVDZ (cc-pwCVDZ-PP wCVDZ-PP)
ECP60MDF_WCVTZ (cc-pwCVTZ-PP wCVTZ-PP)
ECP60MDF_WCVQZ (cc-pwCVQZ-PP wCVQZ-PP)
ECP60MDF_WCV5Z (cc-pwCV5Z-PP wCV5Z-PP)
ECP60MDF_AWCVDZ (aug-cc-pwCVDZ-PP AwCVDZ-PP)
ECP60MDF_AWCVTZ (aug-cc-pwCVTZ-PP AwCVTZ-PP)
ECP60MDF_AWCVQZ (aug-cc-pwCVQZ-PP AwCVQZ-PP)
ECP60MDF_AWCV5Z (aug-cc-pwCV5Z-PP AwCV5Z-PP)

作者
Author: sobereva 时间: 2025-6-4 16:58

dahai2999 发表于 2025-6-4 16:10
卢老师，刚才也遇到类似的问题：Ir 的ECP60MDF的赝势和标配的赝势基组写法问题

ECP60MDF的赝势能确 ...

根据对结果精度的要求确定，几zeta、是否带弥散、是否考虑内核电子相关，明显对应其中不同的基组

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