±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1518  |  »Ø¸´: 6

ǧÓðǧ»¯

гæ (СÓÐÃûÆø)

[ÇóÖú] ¸ß˹¼ÆËãÎÞ·¨ÊÕÁ²£¿ ÒÑÓÐ1È˲ÎÓë

ÊäÈëÎļþΪ£º
%chk=H_CN_EM_re_2.chk
%mem=1000MB
# opt(maxstep=1) td(nstate=10) b3lyp/6-31g(d) scrf=check iop(5/13=1)

ËãÁ˺öà´Î»¹ÊÇÎÞ·¨ÊÕÁ²£¬ÒѾ­°Ñ²½³¤¸ÄµÄºÜСÁË£¬ÊäÈëÎļþÈçÉÏ£¬ÏÖÔÚ»¹ÄÜÔõô°ì£¬×ż±±ÏÒµ£¬¹òÇóÖ¸½Ì£¡£¡£¡£¡

¸ß˹¼ÆËãÎÞ·¨ÊÕÁ²£¿
3WZBKM6][UM6@8]T$5FB0QA.png
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ǧÓðǧ»¯

гæ (СÓÐÃûÆø)

Çó´óÉñÖ¸µã
2Â¥2015-01-21 21:56:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÄÜÁ¿Õñµ´µÄ»°¿ÉÒÔÊÔÊÔ¿´scf=qc
3Â¥2015-01-22 09:47:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

monicaè´

гæ (³õÈëÎÄ̳)

Äã²½³¤ÊǶàÉÙ£¿Õñµ´ÓеãÀ÷º¦µÄ£¬ÎÒÒ²ÓйýÀàËÆµÄ£¬Ð¡²½³¤Ò»Ö±ÊÕÁ²²»ÁË£¬½á¹û»»³É¸ö²½³¤´óµãµÄ¾ÍÕÒµ½¼«Ð¡ÖµÊÕÁ²ÁË£¬Äã¿ÉÒÔÊÔÊÔ
4Â¥2015-01-22 15:08:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ǧÓðǧ»¯

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by monicaè´ at 2015-01-22 15:08:41
Äã²½³¤ÊǶàÉÙ£¿Õñµ´ÓеãÀ÷º¦µÄ£¬ÎÒÒ²ÓйýÀàËÆµÄ£¬Ð¡²½³¤Ò»Ö±ÊÕÁ²²»ÁË£¬½á¹û»»³É¸ö²½³¤´óµãµÄ¾ÍÕÒµ½¼«Ð¡ÖµÊÕÁ²ÁË£¬Äã¿ÉÒÔÊÔÊÔ

ÊÔ¹ýÁ½¸ö²½³¤£¬maxstep=1ºÍmaxstep=5£¬¶¼²»ÐУ¬²»ÖªµÀ»¹ÄÜÔõô¸Ä£¿
5Â¥2015-01-22 15:31:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ǧÓðǧ»¯

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by ǹÏÂÓλê at 2015-01-22 09:47:28
ÄÜÁ¿Õñµ´µÄ»°¿ÉÒÔÊÔÊÔ¿´scf=qc

# opt(maxstep=1) td(nstate=10) b3lyp/6-31g(d) scrf=qc iop(5/13=1)
ÊÇÕâ¸öÒâ˼Âð£¬ÓÃÕâ¸öËãÖ±½ÓËÀµô
6Â¥2015-01-22 15:37:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by ǧÓðǧ»¯ at 2015-01-22 15:37:24
# opt(maxstep=1) td(nstate=10) b3lyp/6-31g(d) scrf=qc iop(5/13=1)
ÊÇÕâ¸öÒâ˼Âð£¬ÓÃÕâ¸öËãÖ±½ÓËÀµô...

ÇëÌù³öÍêÕûÊäÈëÎļþºÍ³ö´íÐÅÏ¢
7Â¥2015-01-23 09:02:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ǧÓðǧ»¯ µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 330Ò»Ö¾Ô¸Öйúº£Ñó´óѧ »¯Ñ§¹¤³Ì 085602 ÓжÁ²©ÒâÔ¸ Çóµ÷¼Á +3 wywy.. 2026-03-27 4/200 2026-03-28 03:32 by fmesaito
[¿¼ÑÐ] 085701»·¾³¹¤³Ì£¬267Çóµ÷¼Á +12 minht 2026-03-26 12/600 2026-03-27 22:22 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 265Çóµ÷¼Á +8 Сľ³æ085600 2026-03-27 8/400 2026-03-27 22:16 by Î޼ʵIJÝÔ­
[Óлú½»Á÷] ¸ßθßѹ·´Ó¦ÇóÖú 10+4 chibby 2026-03-25 4/200 2026-03-27 21:08 by BT20230424
[¿¼ÑÐ] 291Çóµ÷¼Á +12 hhhhxn.. 2026-03-23 18/900 2026-03-27 17:41 by ditto77778
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄÏʦ´ó0703»¯Ñ§ 275Çóµ÷¼Á +4 RipcordÉϰ¶ 2026-03-27 4/200 2026-03-27 17:00 by zhyzzh
[¿¼ÑÐ] 333Çóµ÷¼Á +3 questionÍì·ç 2026-03-23 3/150 2026-03-27 11:29 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 276Çóµ÷¼Á¡£ÓаëÄêµç³ØºÍ°ëÄê¸ß·Ö×Óʵϰ¾­Àú +10 ²ÄÁÏѧ257Çóµ÷¼Á 2026-03-23 11/550 2026-03-27 10:13 by YCIT- LHL
[¿¼ÑÐ] 341Çóµ÷¼Á +7 ÇàÄûÃÊ1 2026-03-26 7/350 2026-03-27 00:19 by wxiongid
[¿¼ÑÐ] ÉúÎïѧѧ˶£¬Ò»Ö¾Ô¸ºþÄÏ´óѧ£¬³õÊԳɼ¨338 +4 YYYYYNNNNN 2026-03-26 4/200 2026-03-26 19:00 by macy2011
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤328·Öµ÷¼Á +6 ¡££¬¡££¬¡££¬¡£i 2026-03-23 6/300 2026-03-25 22:30 by 418490947
[¿¼ÑÐ] 0854AI CV·½ÏòÕÐÊÕµ÷¼Á +4 ÕÂСÓã567 2026-03-23 4/200 2026-03-25 17:04 by CoderLoser
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏÓ뻯¹¤303·ÖÇóµ÷¼Á +4 Ϊѧ666 2026-03-24 4/200 2026-03-25 11:27 by BruceLiu320
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] 080500Çóµ÷¼Á +3 zzzzfan 2026-03-24 3/150 2026-03-24 16:38 by barlinike
[¿¼ÑÐ] 305·ÖÇóµ÷¼Á£¨Ê³Æ·¹¤³Ì£© +5 Sxy112 2026-03-21 7/350 2026-03-24 12:27 by 544594351
[¿¼ÑÐ] »·¾³Ñ§Ë¶288Çóµ÷¼Á +8 ƤƤƤ123456 2026-03-22 8/400 2026-03-23 23:47 by ÈÈÇéɳĮ
[¿¼ÑÐ] 361Çóµ÷¼Á +3 Glack 2026-03-22 3/150 2026-03-23 22:03 by fuyu_
[¿¼ÑÐ] ½ÓÊÕ2026˶ʿµ÷¼Á(ѧ˶+ר˶) +4 allen-yin 2026-03-23 6/300 2026-03-23 15:04 by Íô£¡£¿£¡
[¿¼ÑÐ] Çóµ÷¼ÁÒ»Ö¾Ô¸º£´ó£¬0703»¯Ñ§Ñ§Ë¶304·Ö£¬Óдó´´ÏîÄ¿£¬Ëļ¶Òѹý +6 ÐÒÔËÁ¨Á¨ 2026-03-22 10/500 2026-03-22 20:10 by edmund7
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û