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各位老师好,在计算时遇到了 Insufficient memory for PRISM at phase 13 iEnd= 50513451 LenI= 44604774.报错。下面贴上我的输入与输出文件。高斯版本Gaussian 16 A03
输入文件内容:
%chk=Cat_1.chk
#p opt=(noeigen,maxstep=3,notrust,gdiis) freq wb97xd genecp
scrf=(smd,solvent=generic,read) temperature=298.15
Title Card Required
0 1
O -1.18685200 -0.80143900 -0.10232400
C -2.14683300 0.03188300 0.01574500
O -2.02056000 1.26092400 0.16157700
H -0.47657100 1.83936800 0.02630800
C -3.52648400 -0.57345000 0.00463800
H -3.54815500 -1.49858200 -0.56876100
H -3.80277100 -0.80397900 1.03693400
H -4.25091400 0.13648500 -0.39135600
Pd 0.79654200 -0.33255400 -0.01409200
O 2.86002600 -0.02532500 0.01961100
H 3.07376200 0.68386000 0.63704600
O 0.51270700 1.88793400 -0.03729100
H 0.71132800 2.23814600 -0.91094800
H 3.34649400 -0.79845200 0.32418500
H 1.02325300 -1.82672100 0.03994900
O H C
def2svp
****
Pd 0
def2tzvpp
****
Pd 0
def2tzvpp
eps=19.4329
epsinf=1.824047
HBondAcidity=0.52
HBondBasicity=0.455
SurfaceTensionAtInterface=35.39
输出文件中的报错内容:
Insufficient memory for PRISM at phase 13 iEnd= 50513451 LenI= 44604774.
Error termination via Lnk1e in /home/hyp/g16/l502.exe at Fri Jul 24 19:56:36 2020.
Job cpu time: 0 days 4 hours 50 minutes 27.6 seconds.
Elapsed time: 0 days 0 hours 4 minutes 51.1 seconds.
File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 1 Scr= 1
看报错内容的字面意思是内存不足,于是我清空了内存,计算这个分子还是同样的报错,后来我尝试了计算水分子这种比较小的分子,这个就没有报错,正常完成工作。
请问该如何解决这个问题。
另外,如果我的文件内容节选不当,我还在附件里贴出来了我的输入与输出文件。
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Cat_1.gjf
1.26 KB, 下载次数 Times of downloads: 10
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Cat_1.log
30.51 KB, 下载次数 Times of downloads: 5
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