Znn3bq.jpeg
²é¿´: 1662  |  »Ø¸´: 13
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

funk223

½ð³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿²»Í¬»ù×é gaussian HOMO-LUMO µÄalpha¹ìµÀ²»Í¬Âð£¿

×î½üÓò»Í¬»ù×éËãÎҵĽðÊôÅäºÏÎ

ʹÓò»Í¬»ù×éʱ£¬

HOMOºÍLUMOµÄalpha¹ìµÀÊýÔõô²î±ðÓÐÕâô´óѽ.

3-21gʱÊÇ219¸öalpha¹ìµÀ

6-31gʱ¾Í±ä³ÉÁË214¸öalpha¹ìµÀ£¬

ÕâÊÇΪʲôÄå?

ŪµÄÍ·´óÁË£¬Ï£ÍûµÃµ½gaussianerÃǵĽâ´ð¡£

лл¡«
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ykwang

½ð³æ (ÕýʽдÊÖ)

funk223(½ð±Ò+1):Ï£ÍûÍÆ¼öµã¶ù¿ìËÙÈëÃŵÄ×ÊÁÏ 2010-10-24 20:18:36
Õâ²»ÊǼ¸¾ä»°¿ÉÒÔ˵Çå³þµÄ£¬Ò²²»ÊÊÒËÔÚÂÛ̳ÉÏÕ¹¿ªÌÖÂÛ¡£Òò´Ë½¨ÒéÄãÏȶñ²¹Ò»µãÁ¿×Ó»¯Ñ§ÌرðÊǼÆË㻯ѧ·½ÃæµÄ»ù´¡ÖªÊ¶¡£
Nothing_Is_Impossible!
4Â¥2010-10-24 19:12:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 14 ¸ö»Ø´ð

ykwang

½ð³æ (ÕýʽдÊÖ)

funk223(½ð±Ò+5): 2010-10-24 18:46:16
ºÜ¼òµ¥£¬ÒòΪ6-31G»ù×éÒª±È3-21G´óµÃ¶à¡£µ«´ÓÄãµÄ±êÌâ¿´Äã¶Ô´ËÀí½â´íÁË£¬HOMO/LUMO µÄ¹ìµÀ±àºÅÊÇÓÉÌåϵÖеĵç×ÓÊý¾ö¶¨µÄ£¬²¢²»Ëæ»ù×éµÄ´óС±ä»¯¡£»ù×鲻ͬ£¬±íÏÖΪLUMOÒÔÉϿչìµÀµÄÊýÄ¿²»Í¬¡£Ô­ÔòÉÏ»ù×éÔ½´ó£¬½á¹ûÓ¦¸ÃÔ½ºÃ¡£½¨ÒéÄã¶ñ²¹Ò»µãÓйصĻù±¾ÖªÊ¶¡£
Nothing_Is_Impossible!
2Â¥2010-10-24 17:03:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

funk223

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by ykwang at 2010-10-24 17:03:42:
ºÜ¼òµ¥£¬ÒòΪ6-31G»ù×éÒª±È3-21G´óµÃ¶à¡£µ«´ÓÄãµÄ±êÌâ¿´Äã¶Ô´ËÀí½â´íÁË£¬HOMO/LUMO µÄ¹ìµÀ±àºÅÊÇÓÉÌåϵÖеĵç×ÓÊý¾ö¶¨µÄ£¬²¢²»Ëæ»ù×éµÄ´óС±ä»¯¡£»ù×鲻ͬ£¬±íÏÖΪLUMOÒÔÉϿչìµÀµÄÊýÄ¿²»Í¬¡£Ô­ÔòÉÏ»ù×éÔ½´ó£¬½á¹û ...

ÎÒÊÇÍâÐУ¬ºÇºÇ£¬·³ÇëÔÙ¸æËßÎÒ£¬Ôõô¼ÆËãalpha¹ìµÀÊý£¬ÄѵÀ¶ÔÓÚÒ»¸öÌØ¶¨·Ö×ÓËüµÄalpha¹ìµÀÊýÓ¦¸ÃÊÇÒ»¸ö¶¨ÖµÂð£¿ÎÒ»»»ù×鼯ËãµÄ½á¹û ´ÓsurfaceÀï¿´µ½µÄHOMOºÍLUMO¹ìµÀÊýµÄÈ·²»Ò»Ñù°¡¡£ÕâÊÇÎªÊ²Ã´ÄØ£¿
TheOne!
3Â¥2010-10-24 18:51:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

¡ï
funk223(½ð±Ò+5):лл£¬ÎÒÖªµÀHOMOLUMO¶¼Ö»ÓÐÒ»¸ö£¬µ«ÊDz»Í¬»ù×éhomoÓÖÔÚ219Éϵģ¬ÓÐÔÚ214Éϵġ£Ææ¹Ö 2010-10-24 20:17:29
zhou2009(½ð±Ò+1): 2010-10-25 07:17:20
ÒýÓûØÌû:
Originally posted by funk223 at 2010-10-24 18:51:40:



ÎÒÊÇÍâÐУ¬ºÇºÇ£¬·³ÇëÔÙ¸æËßÎÒ£¬Ôõô¼ÆËãalpha¹ìµÀÊý£¬ÄѵÀ¶ÔÓÚÒ»¸öÌØ¶¨·Ö×ÓËüµÄalpha¹ìµÀÊýÓ¦¸ÃÊÇÒ»¸ö¶¨ÖµÂð£¿ÎÒ»»»ù×鼯ËãµÄ½á¹û ´ÓsurfaceÀï¿´µ½µÄHOMOºÍLUMO¹ìµÀÊýµÄÈ·²»Ò»Ñù°¡¡£ÕâÊÇÎªÊ²Ã´ÄØ£¿

ÄǽзÖ×Ó¹ìµÀÊý£¬²»ÊÇHOMO£¬LUMOÊý£¬HOMOÓëLUMOÔÚ±ÕÇϲãÖÐÖ»ÓÐÒ»¸ö£¬ÔÚ¿ªÇϲãÖÐalphaºÍbeta¸÷ÓÐÒ»¸ö¡£
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
5Â¥2010-10-24 19:33:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +5 MAXâê㯠2026-04-09 6/300 2026-04-09 20:43 by ÇཷºúÀ±ÌÀ
[¿¼ÑÐ] Ò»Ö¾Ô¸Öпƴó070300»¯Ñ§£¬314·ÖÇóµ÷¼Á +11 wakeluofu 2026-04-09 11/550 2026-04-09 18:03 by lijunpoly
[¿¼ÑÐ] 085500Çóµ÷¼Á²ÄÁÏ +4 Ò×11122 2026-04-09 4/200 2026-04-09 17:16 by 1753564080
[¿¼ÑÐ] 289 ·Ö105500ҩѧר˶Çóµ÷¼Á(ÕÒBÇøÑ§Ð£) +5 °×ÔÆ123456789 2026-04-09 6/300 2026-04-09 14:04 by °×ÔÆ123456789
[¿¼ÑÐ] 325·Ö»¯Ñ§µ÷¼Á +9 15771691647 2026-04-02 9/450 2026-04-08 19:21 by ruoyu867
[¿¼ÑÐ] 273Çóµ÷¼Á +41 ÂóС¶£µ± 2026-04-06 48/2400 2026-04-08 15:16 by screening
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬»¯Ñ§Ñ§Ë¶£¬310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á +20 ŬÁ¦·Ü¶·112 2026-04-07 21/1050 2026-04-08 14:54 by screening
[¿¼ÑÐ] Çó²ÄÁϵ÷¼Á£¬Ò»Ö¾Ô¸Ö£ÖÝ´óѧ289·Ö +21 ˶ÐǸ° 2026-04-03 21/1050 2026-04-08 11:55 by Öí»á·É
[¿¼ÑÐ] 287Çóµ÷¼Á +6 Fnhc 2026-04-07 6/300 2026-04-08 10:05 by xingguangj
[¿¼ÑÐ] ²ÄÁϹ¤³Ì302·ÖÇóµ÷¼Á +13 zyxÉϰ¶£¡ 2026-04-04 13/650 2026-04-07 11:14 by Ê«Óë×ÔÓÉ
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©Çóµ÷¼Á +7 heguanhua 2026-04-05 8/400 2026-04-06 18:41 by macy2011
[¿¼ÑÐ] ÇóÖú +3 ¿¨¿¨¶«88 2026-04-06 4/200 2026-04-06 15:28 by going home
[¿¼ÑÐ] ¹¤¿Æ370Çóµ÷¼Á +3 äçÐļ弦µ° 2026-04-05 3/150 2026-04-06 10:55 by ÕâÊÇÒ»¸öÎÞÁĵÄê
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +14 Ò¼·¡·¡ÒÚ 2026-04-04 14/700 2026-04-05 23:31 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] 313Çóµ÷¼Á +5 º£ÈÕº£ÈÕ 2026-04-04 5/250 2026-04-05 15:52 by jndximd
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +8 ÏàÐűػá¹ââÍòÕ 2026-04-05 10/500 2026-04-05 12:19 by Hdyxbekcb
[¿¼ÑÐ] 325Çóµ÷¼Á +4 ´º·ç²»½èÒâ 2026-04-04 4/200 2026-04-04 22:08 by à£à£à£0119
[¿¼ÑÐ] 321Çóµ÷¼Á +6 ÈÏÕæÇóÉÏѧ 2026-04-03 6/300 2026-04-04 19:51 by dongzh2009
[¿¼ÑÐ] 272Çóµ÷¼Á +4 Ëɰس£Çà5 2026-04-03 4/200 2026-04-04 17:03 by babysonlkd
[¿¼ÑÐ] 266Çóµ÷¼Á +8 ѧԱ97LZgn 2026-04-03 8/400 2026-04-04 09:02 by 20021109
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û