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abdoman

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感谢参与,应助指数 +1
gkf高: 金币+2 2014-05-22 17:26:33
你说的是SCF的迭代次数吗
如果是,在$CONTRL group 里面,添加MAXIT=200
即,最大迭代次数为200,默认好像是30.
Youcompleteme.
2楼2014-05-21 14:02:34
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3楼2014-05-21 20:39:20
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4楼2014-05-22 13:58:46
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abdoman

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gmy1990: 金币+2 2014-05-27 01:45:20
引用回帖:
4楼: Originally posted by 独闲孤云 at 2014-05-22 13:58:46
是MCSCF is not converged,求求帮忙...

你看看gamess的说明书吧
$MCSCF MAXIT=200 $END
MICIT 可能对你有用。 具体看说明书
http://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf
Youcompleteme.
5楼2014-05-23 08:42:38
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6楼2014-05-23 13:43:18
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ggdh

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gmy1990: 金币+3 2014-05-27 01:44:54
最近正看ccl上讨论了这个问题 copy到这里供参考
A:
I am trying to run a calculation on a heavily correlated cluster, which,
however, already fails at the SCF level. After playing along with damping
and level shifting, I believe that it now is converging (the energy
decreases smoothly). However the maximal value MAXIT=200 is probably not
enough since it does not actually reach convergence. I believe that further
iterations might be necessary. Is there a way to increase this? I remember
once reading that GAMESS must be recompiled with some value changed, but I
do not know anymore.....

B:
You may have to change this line from comp.src (line 1578 2013 version)


      MAXIT   = 200  

to the umber of iteration you want as well as the line from inputa.src
as suggested by the other poster.

A:
thank you for your replies. I changed the upper MAXIT value in inputa.src and recompiled. Now everything works beautifully, with a typical (almost monotonous) energy convergence within about 400 cycles. The reason it takes so long is because I use a large damping to avoid oscillations caused by the many degenerate orbitals, and the results for all geometries look reasonable. Of course, post-HF calculations will follow.
7楼2014-05-24 12:56:23
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dkstarsea

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求楼主给我粘贴一个linux下的环境变量呗。。。就是  .bashrc 里面的那段,谢啦
8楼2014-06-18 10:20:34
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