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liull152

应助: (幼儿园)
在线:
虫号: 481560

[交流] 【求助】请教问题：计算溶剂中的波长

计算在溶剂中的波长时，
1，需要在溶剂中优化吗？
2，下面是我的输入文件，错在哪了呢？
%chk=1a-d-DCM
%mem=1024mb
%rwf=a,1999mb,b,1999mb,c,1999mb,d,1999mb,e,1999mb,f,1999mb
#p td=(nstates=10) b3lyp/6-31g* scf=tight pop=full gfinput iop(6/7=3) scrf=(scipcm，solvent=dichloromethane) test

1a *in DCM

0 2
c
c 1 cc2
c 2 cc3       1 ccc3
c 3 cc4       2 ccc4       1 dih4
c 4 cc5       3 ccc5       2 dih5
c 5 cc6       4 ccc6       3 dih6
c 2 cc7       3 ccc7       4 dih7
n 7 nc8       2 ncc8       3 dih8
c 8 cn9       7 cnc9       2 dih9
c 9 cc10    8 ccn10       7 dih10
c  10 cc11    9 ccc11       8 dih11
c  11 cc12    10 ccc12       9 dih12
c  12 cc13    11 ccc13    10 dih13
c  13 cc14    12 ccc14    11 dih14
o  14 oc15    9 occ15    10 dih15
c 5 cc16    4 ccc16       3 dih16
h 3 hc17    2 hcc17       7 dih17
h 4 hc18    3 hcc18       2 dih18
h 6 hc19    5 hcc19       4 dih19
h 1 hc20    2 hcc20       7 dih20
h  13 hc21    14 hcc21       9 dih21
h  12 hc22    13 hcc22    14 dih22
h  11 hc23    10 hcc23       9 dih23
h  10 hc24    9 hcc24    14 dih24
h  15 ho25    14 hoc25       9 dih25
h  16 hc26    5 hcc26       4 dih26
h  16 hc27    5 hcc27       4 dih27
h  16 hc28    5 hcc28       4 dih28

cc2       1.412246
cc3       1.409649
ccc3       118.613
cc4       1.393687
ccc4       120.605
dih4       0.000
cc5       1.407313
ccc5       120.979
dih5       0.000
cc6       1.407663
ccc6       118.275
dih6       0.000
cc7       1.451924
ccc7       119.241
dih7       180.000
nc8       1.260798
ncc8       131.253
dih8       180.000
cn9       1.410322
cnc9       129.794
dih9       180.000
cc10       1.404633
ccn10    124.950
dih10       0.000
cc11       1.394626
ccc11    120.026
dih11    180.000
cc12       1.405173
ccc12    119.912
dih12       0.000
cc13       1.396234
ccc13    120.615
dih13       0.000
cc14       1.397153
ccc14    119.475
dih14       0.000
oc15       1.380234
occ15    120.292
dih15    180.000
cc16       1.511193
ccc16    120.620
dih16    180.000
hc17       1.084947
hcc17    118.851
dih17       0.000
hc18       1.086301
hcc18    119.597
dih18    180.000
hc19       1.086257
hcc19    119.244
dih19    180.000
hc20       1.084578
hcc20    119.080
dih20       0.000
hc21       1.083273
hcc21    118.671
dih21    180.000
hc22       1.085123
hcc22    119.489
dih22    180.000
hc23       1.084756
hcc23    119.952
dih23    180.000
hc24       1.084856
hcc24    118.716
dih24    180.000
ho25       0.984469
hoc25    108.046
dih25       0.000
hc26       1.094155
hcc26    111.474
dih26    180.000
hc27       1.097350
hcc27    111.297
dih27    -59.646
hc28       1.097350
hcc28    111.297
dih28       59.646

8.93

输出结果：
QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
OP(6/7=3) SCRF=(SCIPCM，SOLVENT=DICHLORO
                     '
Last state="SCR2"
TCursr=44948 LCursr= 82
Error termination via Lnk1e in /home/xmpan/gaussian_setup//g03/l1.exe at Sun Apr 27 14:53:07 2008.

[ Last edited by liull152 on 2008-4-28 at 12:29 ]

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