24小时热门版块排行榜

>虫友互识 (1156)
>论坛更新日志 (297)
>导师招生 (201)
>论文道贺祈福 (174)
>高分子 (80)
>硕博家园 (44)
>休闲灌水 (33)
>招聘信息布告栏 (29)
>学术会议 (19)
>考博 (16)
>找工作 (14)
>论文投稿 (14)
>博后之家 (11)
>检索知识 (10)
>考研 (10)
>教师之家 (7)

返回列表

greta2009

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1371.1
帖子: 121
在线: 12小时
虫号: 543576
注册: 2008-04-11
性别: MM
专业: 理论和计算化学

[求助] 构型已优化，算频率时出错了，writwa，请问是什么原因？如果改gjf文件？

构型已优化，算频率时出错了，writwa，请问是什么原因？如果改gjf文件？
out文件出错如下：
Minotr:  Closed-shell wavefunction.
      Direct CPHF calculation.
      Solving linear equations simultaneously.
      Differentiating once with respect to electric field.
            with respect to dipole field.
      Differentiating once with respect to nuclear coordinates.
      Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
      Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
      NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F.
      MDV=    196608000 using IRadAn=    2.
Generate precomputed XC quadrature information.
FoFCou: FMM=F IPFlag=          0 FMFlag=          0 FMFlg1=          0
NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
Integrals replicated using symmetry in FoFCou.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 5 ShMem 1 Linda.
      There are 108 degrees of freedom in the 1st order CPHF.
105 vectors were produced by pass  0.
AX will form 105 AO Fock derivatives at one time.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
105 vectors were produced by pass  1.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
105 vectors were produced by pass  2.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
105 vectors were produced by pass  3.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
105 vectors were produced by pass  4.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
105 vectors were produced by pass  5.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
44 vectors were produced by pass  6.
CalDSu:  requested number of processors reduced to:  14 ShMem 1 Linda.
writwa
这是什么出错了？我算过其他的同分异构体，频率都能算出来，这个为什么就算死了呢？请教各位大侠

回复此楼