24小时热门版块排行榜

返回列表

当前主题已经存档。

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

G03W

银虫 (正式写手)

应助: 17 (小学生)
金币: 274.7
散金: 21
红花: 22
帖子: 583
在线: 99.6小时
虫号: 812752
注册: 2009-07-21
性别: MM
专业: 结构化学

[交流] 【求助】IRC计算算了好久都停留在这里，怎么办

方法是：# ub3lyp/6-31g(d,p) IRC(Maxpoints=40, calcfc) nosymm test

SCF Done:  E(UB+HF-LYP) =  -1014.14704832    A.U. after 24 cycles
         Convg  = 0.3887D-08          -V/T =  2.0093
         S**2 = 3.7770
Annihilation of the first spin contaminant:
S**2 before annihilation    3.7770, after    3.7503
Range of M.O.s used for correlation:    1 420
NBasis= 420 NAE= 81 NBE= 78 NFC=    0 NFV=    0
NROrb= 420 NOA= 81 NOB= 78 NVA= 339 NVB= 342

**** Warning!!: The smallest alpha delta epsilon is  0.99254951D-01

**** Warning!!: The smallest beta delta epsilon is  0.70704697D-01

Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 3 centers at a time, making 14 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.

回复此楼