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t13340033021

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应助: 125 (高中生)
金币: 584.4
散金: 884
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帖子: 824
在线: 822小时
虫号: 1336464
注册: 2011-07-03
性别: MM
专业: 理论和计算化学

[求助] 用赝势混合基组的时候不能使用guess=input 么?

输入文件

%nprocshared=2
%mem=800MB
%chk=E:\gauss\work\Zn_HMTD\1.chk
# opt freq=noraman ub3lyp/gen guess=input geom=connectivity pop=full
pseudo=read

Title Card Required

2 1
O                -0.75989809 -0.54842447 -1.90168533
N                1.95011513 0.00102750 -0.22350991
C                1.70688571 -0.80173410 -1.47935444
C                2.00816079 -0.71636066 1.10172164
C                1.86094506 1.50737945 -0.20645979
O                0.61550475 1.99877308 0.46344915
O                -0.61581806 1.99524088 -0.47832019
O                0.75987806 -0.53334101 1.90574179
O                -0.38774427 -1.47812457 1.47236605
C                -1.70662799 -0.79042488 1.48565134
C                -1.86130041 1.50865322 0.19518151
C                -2.00830533 -0.72528197 -1.09575353
N                -1.94996084 0.00257790 0.22370693
O                0.38832957 -1.48967571 -1.46131438
H                2.38271877 -1.66019294 -1.53064132
H                1.80127485 -0.16565857 -2.36155134
H                2.73654536 -0.24806429 1.77069167
H                2.21697115 -1.77766813 0.95626904
H                1.93825019 1.90955316 -1.21823435
H                2.61801560 1.93577254 0.45726890
H                -1.80059591 -0.14752610 2.36291675
H                -2.38234312 -1.64851256 1.54372936
H                -2.61837988 1.93190295 -0.47182985
H                -1.93874173 1.91848709 1.20386765
H                -2.73674198 -0.26243912 -1.76844766
H                -2.21672513 -1.78546449 -0.94188448
Zn             -0.00006303 0.01752002 -0.00037835

1 12 1.0 14 1.0
2 3 1.0 4 1.0 5 1.0
3 14 1.0 15 1.0 16 1.0
4 8 1.0 17 1.0 18 1.0
5 6 1.0 19 1.0 20 1.0
6 7 1.0
7 11 1.0
8 9 1.0
9 10 1.0
10 13 1.0 21 1.0 22 1.0
11 13 1.0 23 1.0 24 1.0
12 13 1.0 25 1.0 26 1.0
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27

E:\gauss\work\Zn_HMTD\singlet.chk

Zn 0
Lanl2mb
****
C O N H 0
6-311++g(2d,2p)
****

Zn 0
Lanl2mb

那个singlet是CHON使用6-31+g*的CHK
赝势没有改变
却报错不能识别27号原子的错误

请教各位这是什么原因？

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