24小时热门版块排行榜

返回列表

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

yanglina062

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 2262.3
红花: 1
帖子: 114
在线: 133.3小时
虫号: 1573758
注册: 2012-01-11
专业: 理论和计算化学

[求助] 二甲亚砜为溶剂计算紫外可见光谱出错

最近在计算一个钌分子的紫外可见光谱图，需要考虑溶剂化效应，可是二甲亚砜这种溶剂高斯并不包括，自己定义之后，优化正常结束了，可是垂直激发老是算这就停了，有哪位高手给指点一下么？非常感谢！下面我是我的输入输出文件：
输入文件：

%nprocshared=4
%mem=4GB
%chk=tf5-ii-1-exc.chk
#p cam-b3lyp/gen  scfcon=5 scfcyc=250  scrf=cpcm
  guess=read  geom=check pseudo=read

Title:  read tf5-ii-1-exc.chk

0 1

Ru 0
Lanl2dz
****
C H O N F 0
6-31g(d)
****

Ru 0
Lanl2dz

EPS=36.71
RSOLV=2.647
DENSITY=0.00778
EPSINF=1.75

NonEq=write

--Link1--
%nproc=4
%mem=4GB
%chk=tf5-ii-1-exc.chk
#p cam-b3lyp/gen pseudo=read  scfcon=5 scfcyc=250
scrf=(read,cpcm,ExternalIteration )
TD(NStates=50, Singlets, root=1)
guess=read  geom=check

Title:  read tf5-ii-1-exc.chk

0 1

Ru 0
Lanl2dz
****
C H O N F 0
6-31g(d)
****

Ru 0
Lanl2dz

EPS=36.71
RSOLV=2.647
DENSITY=0.00778
EPSINF=1.75

NonEq=read

部分输出文件：

Atom       61       62       63       64       65       66
IAtWgt=       12       16       16          1       102          1
AtmWgt=  12.0000000  15.9949146  15.9949146 1.0078250 101.9037000 1.0078250
NucSpn=          0          0          0          1          0          1
AtZEff=  -3.6000000  -5.6000000  -5.6000000  -1.0000000-221.7600000  -1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460
Leave Link  101 at Tue Nov 13 19:46:06 2012, MaxMem=  536870912 cpu:    0.3
(Enter /usr/local/theochem/g09a2/g09/l124.exe)
SC-PCM: Self-consistent PCM reaction field calculation.
Using the following non-standard input for PCM:
  Ru 0
------------------------------------------------------------------------------
The following wrong keyword(s) have been found:
R
0
------------------------------------------------------------------------------
Error termination via Lnk1e in /usr/local/theochem/g09a2/g09/l124.exe at Tue Nov 13 19:46:07 2012.
Job cpu time:  0 days  0 hours  0 minutes  0.9 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    54 Scr=    1
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 0000000000004aac, rsp 00007fff34b4e788, rbp 00007fff34b4ed60
rsi 000000000000000b, rdi 0000000000004aac, r8  00002afeffbc2b50
r9  0000000000000000, r10 0000000000000000, r11 0000000000000206
r12 0000000000000000, r13 0000000000000000, r14 00007fff34b4eda8
r15 0000000000000006
  --- traceback not available

回复此楼