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本帖最后由 gaolei0915 于 2015-5-5 07:51 编辑
以下是我的输入文件
$CONTRL SCFTYP=RHF RUNTYP=eda ICHARG=0 ispher=1 mplevl=2
pp=read MULT=1 $end
!$guess guess=hcore $end
$BASIS basnam(1)=metal,metal,ligH,ligH,ligH,ligH,ligH,ligH,ligN,ligH,ligH,ligH $END
$LMOEDA MATOM(1)=8 4 MCHARG(1)=0 0 MMULT(1)=1 1 $END
!$SCF DIIS=.t. SOSCF=.f. DIRSCF=.T. FDIFF=.F. NPUNCH=1 $END
$scf maxdii=100 $end
$SYSTEM TIMLIM=99999999 MWORDS=2000 memddi=2000 $END
$DATA
optimized by mp2/acct
C1
In 49.0 1.18390100 -0.45832000 0.00000000
In 49.0 -1.72577800 0.16930700 0.00000000
H 1.0 1.65019300 -0.93387600 -1.56986800
H 1.0 1.65019300 -0.93387600 1.56986800
H 1.0 -2.38437800 0.51631200 -1.53365500
H 1.0 -2.38437800 0.51631200 1.53365500
H 1.0 -0.75449500 -1.36849200 0.00000000
H 1.0 0.01146200 1.03523200 0.00000000
N 7.0 2.83357200 1.46468500 0.00000000
H 1.0 2.70044700 2.05141100 -0.81608000
H 1.0 3.80282000 1.16686400 0.00000000
H 1.0 2.70044700 2.05141100 0.81608000
$END
$metal
S 9
1 2378.0400000 0.0000920
2 360.9980000 0.0004790
3 45.6335000 0.0125760
4 28.5149000 -0.0884220
5 17.8220000 0.2522560
6 6.6299000 -0.7190570
7 1.7095400 0.8596060
8 0.7984450 0.4740660
9 0.0435410 0.0017710
S 9
1 2378.0400000 0.0000280
2 360.9980000 0.0001990
3 45.6335000 0.0018350
4 28.5149000 -0.0201770
5 17.8220000 0.0720460
6 6.6299000 -0.2449900
7 1.7095400 0.3932400
8 0.7984450 0.3284130
9 0.0435410 -0.2018870
S 1
1 0.2047370 1.0000000
S 1
1 0.0966770 1.0000000
S 1
1 0.0518000 1.0000000
S 1
1 0.0180000 1.0000000
P 9
1 266.9020000 0.0001080
2 14.7312000 0.0736840
3 8.8277900 -0.2642980
4 2.3595300 0.4947510
5 1.1759100 0.4936840
6 0.5675680 0.1638510
7 0.2129400 0.0100830
8 0.0828070 -0.0002200
9 0.0320770 0.0001980
P 9
1 266.9020000 -0.0000320
2 14.7312000 -0.0152100
3 8.8277900 0.0579220
4 2.3595300 -0.1300470
5 1.1759100 -0.1371410
6 0.5675680 -0.0287310
7 0.2129400 0.3016610
8 0.0828070 0.5566390
9 0.0320770 0.2912400
P 1
1 0.2640000 1.0000000
P 1
1 0.0416000 1.0000000
P 1
1 0.0124000 1.0000000
D 7
1 117.2790000 0.0002810
2 32.6865000 0.0024780
3 13.1906000 -0.0124390
4 4.0182100 0.1400700
5 2.1494800 0.3303050
6 1.0912600 0.3753580
7 0.5319410 0.2582690
D 1
1 0.2436870 1.0000000
D 1
1 0.0907000 1.0000000
D 1
1 0.0302000 1.0000000
F 1
1 0.2549000 1.0000000
F 1
1 0.0895000 1.0000000
$END
$ligH
acct
$end
$ligN
acct
$end
$ligH
acct
$END
$ECP
IN-ECP GEN 28 4
1 ----- g-ul potential -----
0.0000000 2 1.0000000
2 ----- s-ul potential -----
281.1223500 2 15.3928220
61.9014700 2 8.0558640
4 ----- p-ul potential -----
67.4621540 2 13.9286720
134.9492500 2 13.3472340
14.7461400 2 7.6141320
29.6392620 2 7.3183650
4 ----- d-ul potential -----
35.4932540 2 14.0347150
53.1787730 2 14.5116160
9.1772810 2 5.5505500
12.3924100 2 5.0594150
2 ----- f-ul potential -----
-13.7280780 2 12.5390560
-18.2068660 2 12.5525610
In-ECP GEN
H-ecp none
H-ecp none
H-ecp none
H-ecp none
H-ecp none
H-ecp none
N-ecp none
H-ecp none
H-ecp none
H-ecp none
$END
计算后出现以下错误
**** ERROR READING INPUT GROUP $BASIS *****
THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER
$LMOEDA MATOM(1)=8 4 MCHARG(1)=0 0 MMULT(1)=1 1 $END
X
THE ONLY KEYWORDS ACCEPTED IN THIS GROUP ARE:
GBASIS NGAUSS NPFUNC NDFUNC NFFUNC DIFFSP
DIFFS POLAR SPLIT2 SPLIT3 EXTFIL BASNAM
SYNTAX ERROR FOUND IN YOUR $BASIS GROUP
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Apr 28 16:35:55 2015
0 WORDS OF DYNAMIC MEMORY USED
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 20.00%
DDI Process 0: error code 911
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Fatal error detected.
The error is most likely to be in the application, so check for
input errors, disk space, memory needs, application bugs, etc.
ddikick.x will now clean up all processes, and exit...
DDI Process 19: terminated upon request. DDI Process 22: terminated upon request.
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
unset echo
----- accounting info -----
Files used on the master node node7 were:
-rw-rw-r-- 1 zengyl zengyl 5428 Apr 28 16:35 /tmp/gamesstmp_9407/1.F05
-rw-rw-r-- 1 zengyl zengyl 32720 Apr 28 16:35 /tmp/gamesstmp_9407/1.F10
ls: No match.
ls: No match.
ls: No match.
Tue Apr 28 16:35:57 CST 2015
0.135u 0.106s 0:03.36 6.8% 0+0k 16+240io 0pf+0w
不知道我的输入文件哪里有问题呢?
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1.inp
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发表于 Post on 2015-5-4 08:35:58
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楼主 Author
发表于 Post on 2015-5-5 04:36:56