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标题: molpro做CASPT2优化时，出现?CORE ORBITAL RECORD 2140.2 CORRESPONDS TO DIFFERE... [打印本页]

作者
Author: VICKTOR2015 时间: 2017-12-6 11:46
标题: molpro做CASPT2优化时，出现?CORE ORBITAL RECORD 2140.2 CORRESPONDS TO DIFFERE...
我用molpro做CASPT2优化时，出现?CORE ORBITAL RECORD  2140.2 CORRESPONDS TO DIFFERENT GEOMETRY的错误。这个怎么解决呢？
我的输入文件
关键词部分：
{multi;
start,2140.2;
maxit,40;
occ,13,6,9,3;
closed,10,4,7,2;
frozen,5,2,3,1;
wf,48,1,2;
state,4;
wf,48,2,2;
state,2;
wf,48,3,2;
state,2;
wf,48,4,2;
state,2;
CANONICAL,2141.2;
orbprint,10;
}

  {rs2,ipea=0.25,shift=0.25;
  occ,13,6,9,3;
  closed,10,4,7,2;
  core,5,2,3,1;
  wf,48,4,2;
  state,1;
  }

{optg,numerical,displace=zmat}
输入文件到这儿就停止了
……
State symmetry 3
Number of electrons:    2 Spin symmetry=Triplet Space symmetry=3
Number of states:       2
Number of CSFs:       8 (8 determinants, 28 intermediate states)
State symmetry 4
Number of electrons:    2 Spin symmetry=Triplet Space symmetry=4
Number of states:       2
Number of CSFs:       7 (7 determinants, 28 intermediate states)
?CORE ORBITAL RECORD  2140.2 CORRESPONDS TO DIFFERENT GEOMETRY
还没开始做CASSCF就中断了。

作者
Author: beefly 时间: 2017-12-6 14:11
multi;frozen,5,2,3,1;
改为
multi;frozen,0;

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