24小时热门版块排行榜

返回列表

yanruo1990

新虫 (初入文坛)

应助: 1 (幼儿园)
金币: 73.5
帖子: 38
在线: 17.8小时
虫号: 2065296
注册: 2012-10-16
性别: MM
专业: 环境工程

[求助] 频率计算老是出错

在三重态时，计算频率，老师出错，下面是输出结果的最后的内容，请高手指点下，谢谢
Cycle  35  Pass 1  IDiag  1:
RMSU=  5.69D-08 CP:  1.00D+00  1.40D+00  3.00D+00  3.00D+00  3.00D+00
                  CP:  3.00D+00  2.72D+00  3.00D+00  3.00D+00  3.00D+00
                  CP:  2.01D+00  1.40D+00  1.08D+00  1.18D+00  9.63D-01
E= -1342.54822901700    Delta-E=       0.000000000595 Rises=F Damp=F
DIIS: error= 1.41D-08 at cycle  16 NSaved=  16.
NSaved=16 IEnMin=13 EnMin= -1342.54822901876    IErMin=16 ErrMin= 1.41D-08
ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 4.64D-13 BMatP= 3.18D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.292D-04 0.121D-02 0.925D-03-0.129D-03-0.226D-02-0.136D-02
Coeff-Com:  0.484D-04 0.953D-02 0.433D-02-0.663D-02-0.138D-01-0.222D-01
Coeff-Com: -0.144D-01 0.656D-01 0.302D+00 0.677D+00
Coeff:    -0.292D-04 0.121D-02 0.925D-03-0.129D-03-0.226D-02-0.136D-02
Coeff:    0.484D-04 0.953D-02 0.433D-02-0.663D-02-0.138D-01-0.222D-01
Coeff:    -0.144D-01 0.656D-01 0.302D+00 0.677D+00
Gap=    0.258 Goal= None Shift= 0.000
Gap=    0.097 Goal= None Shift= 0.000
RMSDP=2.58D-09 MaxDP=4.07D-07 DE= 5.95D-10 OVMax= 1.07D-06

SCF Done:  E(UB+HF-LYP) =  -1342.54822902    A.U. after 35 cycles
         Convg  = 0.2579D-08          -V/T =  2.0091
         S**2 = 2.0070
KE= 1.330504080048D+03 PE=-8.791201577245D+03 EE= 3.288921855261D+03
Annihilation of the first spin contaminant:
S**2 before annihilation    2.0070, after    2.0000
Leave Link  502 at Fri May 03 12:44:47 2013, MaxMem= 33554432 cpu: 9556.0
(Enter e:\gvw\l801.exe)
Range of M.O.s used for correlation:    1 461
NBasis= 461 NAE= 104 NBE= 102 NFC=    0 NFV=    0
NROrb= 461 NOA= 104 NOB= 102 NVA= 357 NVB= 359

**** Warning!!: The smallest beta delta epsilon is  0.97210478D-01

Leave Link  801 at Fri May 03 12:44:49 2013, MaxMem= 33554432 cpu:    0.0

回复此楼