Znn3bq.jpeg
²é¿´: 2189  |  »Ø¸´: 10

valentino_bo

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] ¸ß˹ÓÅ»¯½á¹¹£¬ËãÆµÂʶ¼¶Ô£¬µ¥µãÄܳö´íÇó½â ÒÑÓÐ1È˲ÎÓë

>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UM062X) =  -852.502102852     A.U. after  129 cycles
             Convg  =    0.1222D-03             -V/T =  2.0037
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8508 S= 0.5492
<L.S>= 0.000000000000E+00
KE= 8.493540266549D+02 PE=-4.219218687242D+03 EE= 1.407780062796D+03
Annihilation of the first spin contaminant:
S**2 before annihilation     0.8508,   after     0.7517
DiagDN has N=   665 LTot=  2027 but NE2=     3 cannot use DSYEVD.
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/hmx/program/g09/l502.exe at Sun May 21 16:01:26 2017.
Job cpu time:  3 days  6 hours 28 minutes 17.0 seconds.
File lengths (MBytes):  RWF=    407 Int=      0 D2E=      0 Chk=     11 Scr=      1
»Ø¸´´ËÂ¥
¸ùÉîµÙ¹Ì
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

paramecium86

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
Ö»¿´Õâ¸ö´íÎóÌáʾµÄ»° ¾ÍÊÇSCF ²»ÊÕÁ²¡£
¿ÉÒÔÊÔÊÔ¼¸¸ö³£¹æ½â¾ö·½·¨£º
1 ¼ÈÈ»ÊÇM06·½·¨ Ôö¼Ó¸ñµã¾«¶È¿ÉÄÜ»áÓÐЩÓà ¼ÓÈë  int(grid=ultrafine) Ò²¾ÍÊÇÔö¼Ó¸ñµãµ½ £¨99,590£© µ±È»»¹¿ÉÒÔÊÔÊÔ¸ü¸ßµÄ¡£
2. SCF(novaracc,noincfock) int=acc2e=12 Õ⼸¸öÃüÁî Ôö¼Ó»ý·Ö¾«¶È ²¢ÇÒ±ÜÃâʹÓÃIncremental Fock·½Ê½ ¹¹½¨Fock ¾ØÕó »á°ïÖúÊÕÁ²
3. »¹ÓоÍÊÇÊÔÊÔ SCF=QC

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

2Â¥2017-07-11 21:56:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

valentino_bo

½ð³æ (СÓÐÃûÆø)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
2Â¥: Originally posted by paramecium86 at 2017-07-11 21:56:36
Ö»¿´Õâ¸ö´íÎóÌáʾµÄ»° ¾ÍÊÇSCF ²»ÊÕÁ²¡£
¿ÉÒÔÊÔÊÔ¼¸¸ö³£¹æ½â¾ö·½·¨£º
1 ¼ÈÈ»ÊÇM06·½·¨ Ôö¼Ó¸ñµã¾«¶È¿ÉÄÜ»áÓÐЩÓà ¼ÓÈë  int(grid=ultrafine) Ò²¾ÍÊÇÔö¼Ó¸ñµãµ½ £¨99,590£© µ±È»»¹¿ÉÒÔÊÔÊÔ¸ü¸ßµÄ¡£
2. SCF(novar ...

¸Ðл´óÉñ£¬ÎÒÊÔÁËÏÂscf=qc,·¢ÏÖûÓдíÎóÁË¡£²»¹ýÔ­ÀíÉÏ»¹ÊDz»Ì«¶®£¬»¹ÐèŬÁ¦
¸ùÉîµÙ¹Ì
3Â¥2017-07-12 09:31:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
4Â¥2017-08-17 18:44:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
5Â¥2017-08-18 14:11:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
6Â¥2017-08-18 20:09:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
7Â¥2017-08-19 06:27:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
8Â¥2017-08-19 14:09:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
9Â¥2017-08-19 20:08:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
10Â¥2017-08-21 14:27:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ valentino_bo µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 271Çóµ÷¼Á +32 2261744733 2026-04-11 33/1650 2026-04-15 22:03 by noqvsozv
[¿¼ÑÐ] 291 Çóµ÷¼Á +40 »¯¹¤2026½ì±ÏÒµÉ 2026-04-09 41/2050 2026-04-15 21:54 by noqvsozv
[¿¼ÑÐ] 26ҩѧר˶105500Çóµ÷¼Á +6 à¶¹þ¼ÓÓÍ 2026-04-13 6/300 2026-04-14 16:40 by zhouxiaoyu
[¿¼ÑÐ] Çóµ÷¼Á +12 ºÎÆøÕý 2026-04-13 13/650 2026-04-14 14:47 by zs92450
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó 085600 277 12²Ä¿Æ»ùÇóµ÷¼Á 5+5 chenny174 2026-04-10 37/1850 2026-04-14 07:39 by Abskk
[¿¼ÑÐ] Çóµ÷¼Á£¬985²ÄÁÏÓ뻯¹¤348·Ö +9 º­ÖñÁõ 2026-04-11 14/700 2026-04-13 22:26 by º­ÖñÁõ
[¿¼ÑÐ] ²ÄÁÏ¿¼Ñе÷¼Á +29 ÔÆÄ¾´ï´ï 2026-04-11 31/1550 2026-04-13 13:32 by lyh³ÀÏʦ
[¿¼ÑÐ] 339Çóµ÷¼Á +4 hanwudada 2026-04-12 4/200 2026-04-13 12:03 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 2±¾£¬³õÊÔ303£¬0860Çóµ÷¼Á +6 floriea 2026-04-12 8/400 2026-04-12 18:13 by zhouxiaoyu
[˶²©¼ÒÔ°] ÐÂÒ»´úµç×ÓÐÅÏ¢294Çóµ÷¼Á ²»ÌôѧУ +7 Ytyt11 2026-04-09 8/400 2026-04-12 16:57 by ajpv·çÀ×
[¿¼ÑÐ] 352 Çóµ÷¼Á +6 yzion 2026-04-11 8/400 2026-04-11 16:24 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] 085410 273·Öµ÷¼Á +4 X1999 2026-04-09 4/200 2026-04-11 13:05 by pies112
[¿¼ÑÐ] 283Çóµ÷¼Á +22 ÄǸöàà×Ó 2026-04-09 22/1100 2026-04-11 10:41 by ÄæË®³Ë·ç
[¿¼ÑÐ] 087100³õÊÔ311Çóµ÷¼Á +4 ÈÎÑÅÇÙ 2026-04-09 4/200 2026-04-11 10:33 by zhq0425
[¿¼ÑÐ] 083200 305·Ö Çó¶þÂÖµ÷¼Á ²»½ÓÊÜ¿çרҵ +9 Claireyyyy 2026-04-09 10/500 2026-04-10 21:21 by Claireyyyy
[¿¼ÑÐ] 368Çóµ÷¼Á +3 17385968172 2026-04-10 3/150 2026-04-10 20:12 by µç×Ӱµ±ë
[¿¼ÑÐ] ³õÊÔ261 +3 AshtÉÙ 2026-04-10 6/300 2026-04-10 16:38 by AshtÉÙ
[¿¼ÑÐ] »úеר368 ÓÐÈ¥´¦Âð +4 ÖÖ´óÊ÷ 2026-04-10 4/200 2026-04-10 15:31 by jiajinhpu
[¿¼ÑÐ] ³õÊÔ·Ö332£¬Ò»Ö¾Ô¸±¨¿¼Î÷±±¹¤Òµ´óѧ£¬ +11 ¹ÊÈË?? 2026-04-09 11/550 2026-04-09 21:54 by JineShine
[¿¼ÑÐ] »¯Ñ§¹¤³ÌÓë¼¼Êõרҵһ־Ը¹þ¹¤³Ì 291·ÖBÇø ¹ú¼Ò¼¶´ó´´¸ºÔðÈË ÓÐÒ»×÷ÂÛÎÄ +13 Emmy~ 2026-04-09 13/650 2026-04-09 14:47 by onlyÖÜ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û