0 1
C 1.11944947 1.41298242 0.42247084
C 0.55368647 2.00131442 1.56875984
C 0.40332247 3.39559642 1.61721984
C 0.82852347 4.17161442 0.52734184
C 1.41085847 3.58887742 -0.60663616
C 1.56327247 2.19309742 -0.66002316
H -0.03202953 3.88613742 2.48572784
H 0.71252747 5.25066742 0.56842684
H 1.74158847 4.22427742 -1.42595416
C 0.22368247 0.99067742 2.55939784
N 0.52928047 -0.24004258 2.25942084
C 2.16886847 1.36415042 -1.68393616
N 2.21595247 0.07923842 -1.45196016
Rh 1.38261147 -0.55187558 0.38040484
H 1.35201900 -2.48604700 0.14620000
H -0.99583900 -3.21864100 0.08948100
C -0.66774700 -2.65003100 -0.77365400
C -1.31293700 -1.45531600 -1.08867500
H -0.13487900 -3.20070700 -1.53910000
H -1.21877300 -1.01853100 -2.07654700
C -2.43998800 -0.95927400 -0.27361600
O -3.05244400 0.08656600 -0.89012600
H -0.25594253 1.22959642 3.51043084
H 2.58987847 1.78043442 -2.60197216
H 2.67607547 -0.48111258 -2.16605416
H 0.26198147 -0.94756858 2.93902684
C -4.18254000 0.62785900 -0.19782600
H -4.56643800 1.42340300 -0.83800500
H -4.94612500 -0.13941900 -0.04036500
H -3.88542200 1.03294800 0.77384000
B 3.31862164 -0.45596466 1.26333504
O 4.53130401 -0.22515397 0.33570535
O 3.54236710 -0.62155083 2.79781047
C 4.50825900 -0.09405357 3.41076345
C 5.61081283 0.35971305 0.92014161
输入文件用记事本打开,然后贴出来 会有人告诉你怎么回事。原因挺简单的,而你描述的看着真费劲。
最好有output文件传上来这样比较容易看出问题。 光看这个提示 你可以试着把 input文件里面 geom=connectivity 这个语句删除掉 然后 把分子的坐标之后 那一段各种数字(这段数字就是定义connectivity的, 可以不写)去掉 没准就行了。
这是输入文件,大神们帮忙看看
%chk=gaosi.chk
#p opt freq b3lyp/genecp
Title Card Required
0 1
C 1.11944947 1.41298242 0.42247084
C 0.55368647 2.00131442 1.56875984
C 0.40332247 3.39559642 1.61721984
C 0.82852347 4.17161442 0.52734184
C 1.41085847 3.58887742 -0.60663616
C 1.56327247 2.19309742 -0.66002316
H -0.03202953 3.88613742 2.48572784
H 0.71252747 5.25066742 0.56842684
H 1.74158847 4.22427742 -1.42595416
C 0.22368247 0.99067742 2.55939784
N 0.52928047 -0.24004258 2.25942084
C 2.16886847 1.36415042 -1.68393616
N 2.21595247 0.07923842 -1.45196016
Rh 1.38261147 -0.55187558 0.38040484
H 1.35201900 -2.48604700 0.14620000
H -0.99583900 -3.21864100 0.08948100
C -0.66774700 -2.65003100 -0.77365400
C -1.31293700 -1.45531600 -1.08867500
H -0.13487900 -3.20070700 -1.53910000
H -1.21877300 -1.01853100 -2.07654700
C -2.43998800 -0.95927400 -0.27361600
O -3.05244400 0.08656600 -0.89012600
H -0.25594253 1.22959642 3.51043084
H 2.58987847 1.78043442 -2.60197216
H 2.67607547 -0.48111258 -2.16605416
H 0.26198147 -0.94756858 2.93902684
C -4.18254000 0.62785900 -0.19782600
H -4.56643800 1.42340300 -0.83800500
H -4.94612500 -0.13941900 -0.04036500
H -3.88542200 1.03294800 0.77384000
B 3.31862164 -0.45596466 1.26333504
O 4.53130401 -0.22515397 0.33570535
O 3.54236710 -0.62155083 2.79781047
C 4.50825900 -0.09405357 3.41076345
C 5.61081283 0.35971305 0.92014161
C N H O B 0
6-31g*
*****
Rh 0
Lanl2dz
******
Rh 0
Lanl2dz,
0不懂别人输入文件里面关键词意思就拿来用,是在作死
1geom=connectivity没删掉
2明明使用带赝势基组的混合基组前面还写个b3lyp/6-31g 好好阅读Gaussian说明书学习genecp是啥意思
3用#P是个好习惯 请养成
4 B原子的定义呢?是要说没注意吗
5好好学习赝势基组混合基组的写法 没事别瞎空行http://sobereva.com/60
6 在linux下计算 就别写win下面的文件路径存储chk了。
大神,谢谢,基础还是不行,谨听教诲!!谢谢您!!!