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晓玉儿

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 3635.9
散金: 17
帖子: 122
在线: 55.1小时
虫号: 1135180
注册: 2010-10-30
专业: 理论和计算化学

[求助] Gaussian频率计算，如何加温度？

本人现算一配合物的频率，需加上温度，请高人指点如何在频率计算的输入文件文件中加入温度？不胜感激~
下面是小女子做的输入文件，提交后显示L101错误！
%nproc=8
%mem=8GB
%chk=v-fre.chk
#p freq=ReadIsotopes rb3lyp/gen scrf=(solvent=acetonitrile,pcm) geom=connectivity pseudo=read

v-fre

0 1
O                -0.32692300 -2.82222800 0.00000000
O                1.72761400 -1.27180500 0.00000000
O                0.00000000 0.63939800 0.00000000
O                -1.92976500 -0.91752600 0.00000000
C                -2.95687200 -1.87631200 0.00000000
C                -0.82457900 1.75996400 0.00000000
C                2.61721700 -2.36423500 0.00000000
C                -4.34528200 -1.26418000 0.00000000
C                4.07076400 -1.93384700 0.00000000
C                -0.06479200 3.07643200 0.00000000
C                1.32994600 3.12399900 0.00000000
C                1.99901800 4.35071700 0.00000000
C                1.27987700 5.54440300 0.00000000
C                -0.11673700 5.50468400 0.00000000
C                -0.78113100 4.28038700 0.00000000
C                -4.55241000 0.11580900 0.00000000
C                -5.84852400 0.63808600 0.00000000
C                -6.95138000 -0.21355500 0.00000000
C                -6.75089900 -1.59605500 0.00000000
C                -5.45833600 -2.11495700 0.00000000
C                5.06913100 -2.91587600 0.00000000
C                6.41537500 -2.55832400 0.00000000
C                6.78271900 -1.21070600 0.00000000
C                5.79304200 -0.22977600 0.00000000
C                4.44310500 -0.58914200 0.00000000
H                -2.84941300 -2.52958600 0.87708900
H                -2.84941300 -2.52958600 -0.87708900
H                -1.48739600 1.73095400 0.87757500
H                -1.48739600 1.73095400 -0.87757500
H                2.41567100 -2.98983700 0.87962200
H                2.41567100 -2.98983700 -0.87962200
H                1.88619000 2.19517200 0.00000000
H                3.08361400 4.37098900 0.00000000
H                1.79880300 6.49642900 0.00000000
H                -0.68665600 6.42748400 0.00000000
H                -1.86710600 4.25901400 0.00000000
H                -3.69583900 0.77677100 0.00000000
H                -5.99333300 1.71309100 0.00000000
H                -7.95681100 0.19214600 0.00000000
H                -7.60147600 -2.26888700 0.00000000
H                -5.31225900 -3.19115100 0.00000000
H                4.79237800 -3.96597900 0.00000000
H                7.17742900 -3.32980800 0.00000000
H                7.83018900 -0.93099600 0.00000000
H                6.06879800 0.81917800 0.00000000
H                3.67310600 0.17152500 0.00000000
V                -0.08772500 -1.23242900 0.00000000

1 47 2.0
2 7 1.0 47 1.0
3 6 1.0 47 1.0
4 5 1.0 47 1.0
5 8 1.0 26 1.0 27 1.0
6 10 1.0 28 1.0 29 1.0
7 9 1.0 30 1.0 31 1.0
8 16 1.5 20 1.5
9 21 1.5 25 1.5
10 11 1.5 15 1.5
11 12 1.5 32 1.0
12 13 1.5 33 1.0
13 14 1.5 34 1.0
14 15 1.5 35 1.0
15 36 1.0
16 17 1.5 37 1.0
17 18 1.5 38 1.0
18 19 1.5 39 1.0
19 20 1.5 40 1.0
20 41 1.0
21 22 1.5 42 1.0
22 23 1.5 43 1.0
23 24 1.5 44 1.0
24 25 1.5 45 1.0
25 46 1.0
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47

C H O 0
6-311+g(d,p)
****
V 0
lanl2dz
****

V 0
lanl2dz

353.15 1.0

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