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abdoman

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gkf¸ß: ½ð±Ò+2 2014-05-22 17:26:33
Äã˵µÄÊÇSCFµÄµü´ú´ÎÊýÂð
Èç¹ûÊÇ£¬ÔÚ$CONTRL group ÀïÃæ£¬Ìí¼ÓMAXIT=200
¼´£¬×î´óµü´ú´ÎÊýΪ200£¬Ä¬ÈϺÃÏñÊÇ30.
Youcompleteme.
2Â¥2014-05-21 14:02:34
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3Â¥2014-05-21 20:39:20
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4Â¥2014-05-22 13:58:46
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abdoman

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gmy1990: ½ð±Ò+2 2014-05-27 01:45:20
ÒýÓûØÌû:
4Â¥: Originally posted by ¶ÀÏйÂÔÆ at 2014-05-22 13:58:46
ÊÇMCSCF is not converged£¬ÇóÇó°ïæ...

Äã¿´¿´gamessµÄ˵Ã÷Êé°É
$MCSCF MAXIT=200 $END
MICIT ¿ÉÄܶÔÄãÓÐÓᣠ¾ßÌ忴˵Ã÷Êé
http://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf
Youcompleteme.
5Â¥2014-05-23 08:42:38
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6Â¥2014-05-23 13:43:18
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ggdh

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gmy1990: ½ð±Ò+3 2014-05-27 01:44:54
×î½üÕý¿´cclÉÏÌÖÂÛÁËÕâ¸öÎÊÌâ copyµ½ÕâÀ﹩²Î¿¼
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.
7Â¥2014-05-24 12:56:23
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dkstarsea

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