小弟将C60优化好,后计算C60的td激发态,计算任务正常结束,但是计算得到的数据没有峰,不知道是哪里出了问题,还请各位老师指点一二。金币不多,望笑纳。以下是输入文件和用GAUSSVIEW查看的UV-VI图
%chk=/scratch/C60-td.chk
# td=(nstates=20) b3lyp/6-31g(d)
0 1
C 2.84459800 -0.24874900 2.10964000
C 3.01961700 -1.39804600 1.23715500
C 2.15246700 -2.48698000 1.33504200
C 1.07445400 -2.47227000 2.30972500
C 0.90620300 -1.36882100 3.14716200
C 1.80903300 -0.23455600 3.04505300
C 3.43053600 -0.91163800 -0.06940900
C 1.66037300 -3.13493800 0.13076000
C -0.08403200 -3.11072500 1.70773200
C -0.42747300 -0.85826000 3.41743900
C 1.03348200 0.97692600 3.25253700
C 3.14666600 0.94797600 1.34198600
C -1.53967900 -1.47136200 2.83945000
C -1.36460100 -2.62085000 1.96743500
C -2.61973500 -0.66043700 2.30275000
C -2.33637800 -2.51998900 0.89128700
C 2.95817100 -1.53372400 -1.22587900
C 0.27804600 -3.52065100 0.36112200
C -3.11187500 -1.30829000 1.09847400
C -0.65501700 -3.42360300 -0.67204700
C 2.05471200 -2.66772600 -1.12350500
C -0.34883000 0.59146700 3.48240800
C 1.32400700 2.12604700 2.51593300
C 2.54438400 -0.73162900 -2.36523400
C 2.40188300 2.11103400 1.54102600
C 3.50899200 0.53821200 -0.00455700
C 0.24411200 2.93682500 1.97844100
C 1.98877100 2.91336600 0.40169500
C 3.11187500 1.30829100 -1.09847400
C -1.98877100 -2.91336600 -0.40169500
C -1.38561700 1.37022200 2.96704700
C 1.08294100 -2.56654500 -2.19932900
C 0.65501700 3.42360300 0.67204600
C 2.33637800 2.51998900 -0.89128600
C 2.61973500 0.66043800 -2.30275000
C 1.53967900 1.47136300 -2.83945000
C 1.38561700 -1.37022200 -2.96704700
C -0.24411100 -2.93682400 -1.97844100
C -1.32400800 -2.12604700 -2.51593300
C 1.36460100 2.62085000 -1.96743500
C 0.08403200 3.11072400 -1.70773200
C -1.07445400 2.47227100 -2.30972500
C -0.27804600 3.52065100 -0.36112100
C -2.54438300 0.73162900 2.36523400
C -1.03348200 -0.97692600 -3.25253600
C -1.08294100 2.56654400 2.19932900
C -2.05471200 2.66772500 1.12350500
C 0.34883000 -0.59146700 -3.48240800
C -2.40188200 -2.11103400 -1.54102700
C -3.14666600 -0.94797600 -1.34198700
C 0.42747300 0.85826000 -3.41743900
C -0.90620200 1.36882100 -3.14716100
C -1.66037300 3.13493800 -0.13076000
C -2.15246700 2.48697900 -1.33504100
C -1.80903400 0.23455500 -3.04505400
C -2.95817100 1.53372400 1.22587900
C -3.50899200 -0.53821200 0.00455700
C -2.84459800 0.24874900 -2.10964000
C -3.43053500 0.91163700 0.06940900
C -3.01961800 1.39804600 -1.23715500作者: 今生如此 时间: 2016-4-30 13:10 标题: 【回复】