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ÎÒÓÐÒ»¸ö½ðÊôÅäºÏÎïÌåϵ £¬ÀïÃæ½ðÊô½Ï¶à£¬È«²¿Ô­×Ó ÓÐ106¸ö£¬Ê¹ÓõÄ

td=(nstates=200) B3LYP/Lanl2dz Pop=FULL

linux, gaussian e01, CPU=3.2G*6, mem=10G

Á¬Ðø¼¸Ìì¶¼ÊÇÔÚL914¹ý²»È¥£¬davidsonÑ­»·Ã»ÍêûÁË£¬×îºóÐÅÏ¢ÈçÏÂ
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   996 NMult  2996
New state      2 was old state      3
No map to state      4
No map to state      5
Iteration     2 Dimension  1496 NMult  3496
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c111999

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4Â¥2010-05-01 02:56:17
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3Â¥2010-04-30 22:51:30
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faqianliu

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ÒýÓûØÌû:
Originally posted by yjcmwgk at 2010-04-30 22:51:30:
Èç¹û²»Ð¹ÃÜ£¬Ìù³öÄãµÄÊäÈëÎļþ
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ÎÒ×ö1000¶à¸öÔ­×ÓµÄtd¶¼Ã»³öÏÖ¹ýÕâÖÖÇé¿öÄØ

ÒÔÏÂÊÇÊäÈëÎļþ £¬ÒÔǰÓõÄÊÇlanl2dz»ù×飬ËÀ»îËã²»¹ý£¬ºóÀ´Ïë¼ÓÉÏPCMÊÔÊÔ£¬°ÑDMFµÄ²ÎÊý ¶¼ ¼ÓÉϺ󣬼¸·ÖÖÓL502¾Í»á³öÏÖÒ»·Ç³£Ææ¹Ö µÄ´íÎó £¬ÄâºÏʧ°Ü£¬GoogleÁËһϣ¬CCLÉÏÓÐÈËÌáÎÊ£¬Ã»Óд𰸠£¬¼ÌÐø±ÀÀ£ £¬°Ñ²ÎÊýɾ³ýµÄֻʣÏÂEPSʱ£¬¿ÉÒÔË㣬
ǰÌìÍËÒ»²½£¬»»»Ølanl2mb£¬Ëã200¸ö̬£¬ÊäÈëÎļþ£º


%nproc=6
%mem=10GB
%chk=/root/l036/l036.chk
# b3lyp/lanl2mb td=(nstates=200) scrf=(pcm,solvent=acetonitrile,read) IOp(9/9=1)

l036-cluster-DMF

0 1
.....
EPS=36.71
....
ÏÂÃæÊÇ×îºóµÄ²¿·Ö½á¹û£¬Ä¿Ç°¼ÆËã ÈÔÔÚ½øÐС£¡£¡£
800 initial guesses have been made.
Convergence on wavefunction:    0.100000000000000
Iteration     1 Dimension   800 NMult   800
CISAX will form 400 AO SS matrices at one time.

................


Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   788 NMult  2382
No map to state      3
Iteration     2 Dimension  1188 NMult  2782
No map to state      3
Iteration     3 Dimension  1576 NMult  3170
No map to state      3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   788 NMult  3958
No map to state      3
Iteration     2 Dimension  1188 NMult  4358
No map to state      3
Iteration     3 Dimension  1576 NMult  4746
No map to state      3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   788 NMult  5534
No map to state      3
Iteration     2 Dimension  1163 NMult  5909
No map to state      3
Iteration     3 Dimension  1527 NMult  6273
No map to state      3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   788 NMult  7061
No map to state      3
Iteration     2 Dimension  1108 NMult  7381
No map to state      3
Iteration     3 Dimension  1425 NMult  7698
No map to state      3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   784 NMult  8482
No map to state      3
Iteration     2 Dimension  1056 NMult  8754
No map to state      3
Iteration     3 Dimension  1299 NMult  8997
No map to state      3
Iteration     4 Dimension  1524 NMult  9222
No map to state      3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   769 NMult  9991
No map to state      3
Iteration     2 Dimension  1012 NMult 10234
No map to state      3
Iteration     3 Dimension  1216 NMult 10438
No map to state      3
Iteration     4 Dimension  1413 NMult 10635
No map to state      3
Iteration     5 Dimension  1581 NMult 10803
No map to state      3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   770 NMult 11573
No map to state      3
Iteration     2 Dimension   993 NMult 11796
No map to state      3
Iteration     3 Dimension  1163 NMult 11966
No map to state      3
Iteration     4 Dimension  1337 NMult 12140
No map to state      3
Iteration     5 Dimension  1482 NMult 12285
No map to state      3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   753 NMult 13038
No map to state      3
Iteration     2 Dimension   957 NMult 13242
No map to state      3
Iteration     3 Dimension  1114 NMult 13399
No map to state      3
Iteration     4 Dimension  1243 NMult 13528
No map to state      3
Iteration     5 Dimension  1356 NMult 13641
No map to state      3
Iteration     6 Dimension  1467 NMult 13752
No map to state      3
Iteration     7 Dimension  1563 NMult 13848
No map to state      3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   735 NMult 14583
No map to state      3
Iteration     2 Dimension   936 NMult 14784
No map to state      3
Iteration     3 Dimension  1061 NMult 14909
No map to state      3
Iteration     4 Dimension  1189 NMult 15037
No map to state      3
Iteration     5 Dimension  1301 NMult 15149
No map to state      3
Iteration     6 Dimension  1403 NMult 15251
No map to state      3
Iteration     7 Dimension  1492 NMult 15340
No map to state      3
Iteration     8 Dimension  1567 NMult 15415
No map to state      3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   729 NMult 16144
No map to state      3
Iteration     2 Dimension   908 NMult 16323
No map to state      3
Iteration     3 Dimension  1011 NMult 16426
No map to state      3
Iteration     4 Dimension  1107 NMult 16522
No map to state      3
Iteration     5 Dimension  1216 NMult 16631
No map to state      3
Iteration     6 Dimension  1299 NMult 16714
No map to state      3
Iteration     7 Dimension  1367 NMult 16782
No map to state      3
Iteration     8 Dimension  1440 NMult 16855
No map to state      3
Iteration     9 Dimension  1515 NMult 16930
No map to state      3
Iteration    10 Dimension  1591 NMult 17006
No map to state      3
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration     1 Dimension   723 NMult 17729

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[ Last edited by faqianliu on 2010-5-5 at 17:17 ]
5Â¥2010-05-02 13:08:11
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