标题: Gamess能量分解的不收敛问题 [打印本页] 作者Author: molx79 时间: 2015-4-6 13:45 标题: Gamess能量分解的不收敛问题 Gamess初学，感觉好难呀。我的输入文件如下： $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,ligS,ligC,ligS,ligH,ligH $END
$LMOEDA MATOM(1)=3 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/ccd
C1
I 53.0 -0.26623081 -2.16564238 1.12304291
I 53.0 1.81317095 -0.00844715 -1.12540158
S 16.0 -0.35337359 -0.11672658 -0.12463231
C 6.0 -0.17806925 3.32932384 0.35506146
S 8.0 -0.76889506 2.92223413 -1.09214038
H 1.0 0.14357669 2.57218198 1.06679239
H 1.0 -0.08253117 4.36770888 0.65927902
$END
$metal
....
....
以下是基组信息,不一一列出。
备注：其分子构型是高斯计算的结果，方法基组一样。
一直出现：
SCF DID NOT CONVERGE...NO MPLEVL=2 CALCULATION
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Apr 6 12:25:57 2015
9167249 WORDS OF DYNAMIC MEMORY USED
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 547.3 ( 9.1 MIN)
TOTAL WALL CLOCK TIME= 868.8 SECONDS, CPU UTILIZATION IS 63.00%
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 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。