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tangjia16888

银虫 (小有名气)

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虫号: 1710394
注册: 2012-03-22
专业: 化工热力学和基础数据

[求助] MOLPRO优化基态

输入文件为：
***,optimize ground state anthracene-s0 with PVTZ basis
memory,500,m
geomtyp=xyz
geom={
01
anthracene-s0
C                -4.00200000 0.76900000 0.00000000
C                -4.00190000 -0.77090000 0.00040000
C                -2.66810000 -1.54080000 0.00110000
C                -1.33450000 -0.77090000 0.00110000
C                -1.33460000 0.76910000 0.00020000
C                -2.66830000 1.53900000 -0.00010000
C                -0.00070000 -1.54080000 0.00170000
C                1.33290000 -0.77060000 0.00130000
C                1.33270000 0.76940000 0.00020000
C                -0.00100000 1.53920000 -0.00030000
C                2.66670000 -1.54040000 0.00120000
C                4.00030000 -0.77030000 0.00040000
C                4.00010000 0.76970000 -0.00010000
C                2.66630000 1.53940000 -0.00020000
H                -4.98920000 1.33880000 -0.00020000
H                -4.98920000 -1.34090000 0.00000000
H                -2.66800000 -2.68080000 0.00150000
H                -2.66840000 2.67890000 -0.00060000
H                -0.00070000 -2.68070000 0.00250000
H                -0.00120000 2.67930000 -0.00140000
H                2.66670000 -2.68040000 0.00190000
H                4.98760000 -1.34010000 0.00020000
H                4.98730000 1.33980000 -0.00020000
H                2.66610000 2.67940000 -0.00080000
}

Basis={
C,H=PVTZ
}

出错信息：
? Error
? process_options
? The problem occurs in unable to determine molpro_key
0:Segmentation Violation error, status=: 11
(rank:0 hostname:compute-0-12.local pid:5947):ARMCI DASSERT fail. src/common/signaltrap.c:SigSegvHandler():310 cond:0
  0: ARMCI aborting 11 (0xb).
tmp = /home/tangjia/pdir//share/apps/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe.p
Creating: host=compute-0-12.local, user=tangjia,
         file=/share/apps/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe, port=34306
Creating: host=compute-0-12.local, user=tangjia,
         file=/share/apps/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe, port=37615
Creating: host=compute-0-12.local, user=tangjia,
         file=/share/apps/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe, port=47447
Creating: host=compute-0-12.local, user=tangjia,
         file=/share/apps/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe, port=47169
Creating: host=compute-0-12.local, user=tangjia,
         file=/share/apps/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe, port=51102
Creating: host=compute-0-12.local, user=tangjia,
         file=/share/apps/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe, port=53977
Creating: host=compute-0-12.local, user=tangjia,
         file=/share/apps/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe, port=38208
Creating: host=compute-0-12.local, user=tangjia,
         file=/share/apps/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe, port=40978
  2: ARMCI aborting 2 (0x2).

请高手指点，用MOLPRO怎样才能把基态优化计算出来？

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