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molx79

新虫 (初入文坛)

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虫号: 2670769
注册: 2013-09-22
专业: 理论和计算化学

[求助] GAMESS里的LMOEDA能量分解已有2人参与

各位老师：
   请教ＧＡＭＥＳＳ能量分解的问题。输入文件如下：
$CONTRL SCFTYP=ROHF RUNTYP=eda ICHARG=0 ispher=1 mplevl=2
  MULT=2 $end
!$guess guess=hcore $end
$BASIS GBASIS=acct $END
$LMOEDA MATOM(1)=4 2 MCHARG(1)=0 0 MMULT(1)=1 2 $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/augt
C1
s  16.0  -0.82750024  -0.01176011 0.
O  8.0  -0.83843089  -0.73789333  -1.24947048
O 8.0  -0.83843089  -0.73789333 1.24947048
O 8.0  -0.98580862  1.42297685 0.
s 16.0  2.02829772 0.11484364 0.
H 1.0  2.08922207 -1.22565335 0.
$end

以上是开壳层，出现的问题如下：
...... END OF ROHF CALCULATION ......
CPU    0: STEP CPU TIME= 88.95 TOTAL CPU TIME=    217.3 ( 3.6 MIN)
TOTAL WALL CLOCK TIME=    240.5 SECONDS, CPU UTILIZATION IS  90.36%

SCF DID NOT CONVERGE...NO MPLEVL=2 CALCULATION
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Jan 15 15:27:44 2015
            8984761  WORDS OF DYNAMIC MEMORY USED
CPU    0: STEP CPU TIME=    0.00 TOTAL CPU TIME=    217.3 ( 3.6 MIN)
TOTAL WALL CLOCK TIME=    240.5 SECONDS, CPU UTILIZATION IS  90.36%
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 16: terminated upon request. DDI Process 23: 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 menglp menglp    1076 Jan 15 15:23 /tmp/gamesstmp_4725/SH.F05
-rw-rw-r-- 1 menglp menglp 294856 Jan 15 15:26 /tmp/gamesstmp_4725/SH.F09
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.001
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.002
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.003
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.004
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.005
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.006
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.007
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.008
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.009
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.010
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.011
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.012
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.013
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.014
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.015
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.016
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.017
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.018
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.019
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.020
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.021
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.022
-rw-rw-r-- 1 menglp menglp       0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.023
-rw-rw-r-- 1 menglp menglp 34126960 Jan 15 15:27 /tmp/gamesstmp_4725/SH.F10
ls: No match.
ls: No match.
ls: No match.
Thu Jan 15 15:27:47 CST 2015
0.134u 0.131s 4:05.51 0.1% 0+0k 1368+240io 6pf+0w
如果算闭壳层就没问题。请大家赐教！

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