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HLQ803

应助: (幼儿园)
在线:
虫号: 540648

[交流] 【求助】：请高手帮忙看看这个一个负离子在乙睛中的能量计算输入

一个负离子在乙睛中的能量计算：
输入如下：%Chk=Untitled-1.chk
# UHF/6-31++G (d,p) SCF=Tight  SCRF=(CPCM,Read) OPT

HOOH-HOO

-1 1
O 0 0.451029 0.359741 0.535395
O 0 0.407071 -0.463832 -0.630350
H 0 0.498326 1.513136 0.535395
H 0 0.364270 -1.564897 -0.419247
O 0 2.031092 -0.463284 -0.509534
O 0 2.069011 0.275013 0.535395
H 0 2.907942 0.804386 0.536546

TABS=353.15
ALPHA=1.21
TSNUM=70
EPS=36.64

高斯报错：
Using the following non-standard input for PCM:
TABS=353.15
ALPHA=1.21
TSNUM=70
EPS=36.64
--- end of non-standard input.
------------------------------------------------------------------------------
United Atom Topological Model (UA0  parameters set).
UA0: Hydrogen 3 is unbound. Keep it explicit at all point on the
UA0: potential energy surface to get meaningful results.
Error termination via Lnk1e in D:\G03\l301.exe at Sat Apr 19 12:06:56 2008.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    11 Int=    0 D2E=    0 Chk=    5 Scr=    1

请问该怎样修改？

[ Last edited by HLQ803 on 2008-4-20 at 09:15 ]

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