0 1
C -1.30805900 -0.87978400 -0.69068500
C -0.23990600 -1.05588400 0.26195700
C -0.30813600 0.05816800 1.21456700
N -1.28910100 0.77961900 0.65626200
H -1.59965900 -1.51175900 -1.51833600
H 0.35689200 -1.94603000 0.40306900
H -1.60777400 1.68743700 0.96226600
N -1.93478600 0.24440700 -0.45921900
N 1.30027100 0.12675200 -0.11739600
O 2.31597800 -0.38444700 0.27684200
O 1.11558000 1.00693400 -0.91678800
eps=26
计算错误。。。Error termination via Lnk1e in D:\G09W\l502.exe at Sun Apr 23 14:57:55 2017.
Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds.
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 ,
# scrf(xxx, solvent=generic,read) xxx是你用的溶剂化模型,不可用smd
定义分子结束后空一行
eps=xxx (静态介电常数值,基态计算)
如果TDDFT,再加一个:
epsinf=xxx (动态介电常数值)
solvent为什么是generic而不是苯甲腈啊?
你不是说g09里没有这个溶剂吗?没有的话就这么定义了
%rwf=14 TS3 solvent spoint.rwf
%nosave
%mem=1GB
%chk=D:\G09W\help\pyrazoles\14 TS3 solvent spoint.chk
# ub3lyp/aug-cc-pvdz scrf=(scipcm,solvent=generic,read)
14 TS3 solvent spoint
0 1
C -1.30805900 -0.87978400 -0.69068500
C -0.23990600 -1.05588400 0.26195700
C -0.30813600 0.05816800 1.21456700
N -1.28910100 0.77961900 0.65626200
H -1.59965900 -1.51175900 -1.51833600
H 0.35689200 -1.94603000 0.40306900
H -1.60777400 1.68743700 0.96226600
N -1.93478600 0.24440700 -0.45921900
N 1.30027100 0.12675200 -0.11739600
O 2.31597800 -0.38444700 0.27684200
O 1.11558000 1.00693400 -0.91678800
eps=26
计算错误。。。Error termination via Lnk1e in D:\G09W\l502.exe at Sun Apr 23 14:57:55 2017.
Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds.
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
,