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标题: orca结构优化不收敛 [打印本页]

作者
Author: shaofeng 时间: 2016-9-12 19:25
标题: orca结构优化不收敛
初用orca，感觉scf收敛很快，但是结构优化很慢，优化到一定程度后能量振荡不收敛，请教下如何能改进收敛方法。试过很多遍，都是这样的，包括不同的基组，GDIIS收敛方面等。输入文件如下：
# ================================================================

# geometric optimization and numeric frequency calculation of amorphous ferric arsenate with the 4AsO4+4Fe.

# The initital structure was constructed with MS and all arsenate species is presented as unprotonated arsenate.

# ================================================================

! BHANDHLYP d3bj GDIIS-Opt UHF KDIIS gridx4 NOUSESYM RIJCOSX  TightSCF cosmo(water) # NORMALPRINT Freq

! 6-311G(d) xyzfile pdbfile #  GCP(HF/SVP)  Def2-SVP Def2-SVP/J Def2-TZVP/C  GCP(HF/TZ) Def2-TZVP Def2-TZVP/J

%maxcore 2000

%scf

maxiter 200

end

%freq

Hess2ElFlags 1,2,2,1 # See Chapter 5.3 in the manual for the meaning of the flags.

end

%method

Z_solver diis # Pople usually recommended. DIIS sometimes.

Z_MaxIter 300

end

%geom

UseSOSCF false

end

%pal

nprocs 12

end

* xyz 0 11

H  11.235538 8.230587 6.304723

H  12.135772 8.542583 5.107998

H  12.236009 4.508804 6.738437

H  13.168833 4.535148 5.502434

H  7.679234 9.502515 9.434537

H  8.698637 8.374263 9.102363

H  7.378341 11.907245 8.279429

H  8.513580 12.871662 7.847814

H  10.963988 11.919363 6.366315

H  12.445446 11.527246 7.648448

H  10.816981 11.601331 10.012991

H  11.642072 9.592932 10.162356

H  13.105384 10.811523 4.650088

O  9.886766 7.201969 9.660902

O  10.787239 8.891897 7.726087

O  12.248821 6.670818 8.256790

O  12.155238 8.761104 10.059414

O  13.426872 11.371010 7.765830

O  13.955510 8.693849 7.282110

O  9.011765 10.093689 6.111570

O  12.910173 10.198679 5.355966

O  10.966938 11.818852 7.312443

O  11.785533 7.805599 5.617163

O  12.625173 5.069592 6.074189

O  10.437754 10.750256 9.820555

O  8.282419 9.193329 8.765673

O  8.276857 11.956666 7.967668

Fe  13.388760 6.949257 6.653503

Fe  9.808650 10.523328 8.048643

As  11.243165 7.799027 8.953772

As  14.082156 10.238067 6.668068

H  14.628388 5.957505 8.775066

H  15.684635 5.854199 7.641217

H  15.196377 7.437534 5.025129

O  15.537669 10.733040 6.167658

O  14.753222 5.907054 7.831655

O  14.464858 6.844139 5.147306

H  8.259761 10.594360 5.808970

H  8.871486 9.177980 5.889719

*

收敛时的能量振荡如附件。请高人指点下。

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作者
Author: dcckin 时间: 2016-9-18 11:19
你好，我也是和你同样的问题吗，为什么我的就直接放弃计算了呢，你是如何打开能量变化的图的。我都是temp文件和一个out文见，谢谢

作者
Author: shaofeng 时间: 2016-9-22 21:42

dcckin 发表于 2016-9-18 11:19
你好，我也是和你同样的问题吗，为什么我的就直接放弃计算了呢，你是如何打开能量变化的图的。我都是temp文 ...

我这个结构可能不太稳定。那个能量变化图使用gabedit打开的

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