标题: 求助：Q-Chem关于CDFT计算的输入文件 [打印本页] 作者Author: 兰加黑 时间: 2016-7-26 15:57 标题: 求助：Q-Chem关于CDFT计算的输入文件 查看Q-Chem手册，在CDFT计算部分有一个实例，关于其中$cdft部分不是很理解，特别是第一行（2），求赐教，谢谢各位大神们！
$molecule
0 1
C -0.64570736 1.37641945 -0.59867467
C 0.64047568 1.86965826 -0.50242683
C 1.73542663 1.01169939 -0.26307089
C 1.48977850 -0.39245666 -0.15200261
C 0.17444585 -0.86520769 -0.27283957
C -0.91002699 -0.02021483 -0.46970395
C 3.07770780 1.57576311 -0.14660056
C 2.57383948 -1.35303134 0.09158744
C 3.93006075 -0.78485926 0.20164558
C 4.16915637 0.61104948 0.08827557
C 5.48914671 1.09087541 0.20409492
H 5.64130588 2.16192921 0.11315072
C 6.54456054 0.22164774 0.42486947
C 6.30689287 -1.16262761 0.53756193
C 5.01647654 -1.65329553 0.42726664
H -1.45105590 2.07404495 -0.83914389
H 0.85607395 2.92830339 -0.61585218
H 0.02533661 -1.93964850 -0.19096085
H 7.55839768 0.60647405 0.51134530
H 7.13705743 -1.84392666 0.71043613
H 4.80090178 -2.71421422 0.50926027
O 2.35714021 -2.57891545 0.20103599
O 3.29128460 2.80678842 -0.23826460
C -2.29106231 -0.63197545 -0.53957285
O -2.55084900 -1.72562847 -0.95628300
N -3.24209015 0.26680616 0.03199109
H -2.81592456 1.08883943 0.45966550
C -4.58411403 0.11982669 0.15424004
C -5.28753695 1.14948617 0.86238753
C -5.30144592 -0.99369577 -0.39253179
C -6.65078185 1.06387425 1.01814801
H -4.73058059 1.98862544 1.26980479
C -6.66791492 -1.05241167 -0.21955088
H -4.76132422 -1.76584307 -0.92242502
C -7.35245187 -0.03698606 0.47966072
H -7.18656323 1.84034269 1.55377875
H -7.22179827 -1.89092743 -0.62856041
H -8.42896369 -0.10082875 0.60432214
$end