²é¿´: 2254  |  »Ø¸´: 9

yangliutao

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] ÇóÖú£ºÈçºÎ½«Êä³öÎļþת»¯Îª·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO Çó¼òµ¥ÎÄ×Ö¹¥ÂÔ²½Öè

ÇóÖú£ºÈçºÎ½«Êä³öÎļþת»¯Îª·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO
Çó¼òµ¥ÎÄ×Ö¹¥ÂÔ²½Öè  
±¾ÈË´¦ÀíµÄ±È½Ï¶à£¬ÒªÖªµÀÔõôһ²½Ò»²½À´¡£Ð»Ð»ÁË
ÒÔÉÏ´«ÎļþbendanqueΪÀý¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

yangliutao(½ð±Ò+5): 2011-10-17 14:51:35
¼Ó¹Ø¼ü´Ê£ºoutput=wfn
²¢ÔÚ·Ö×Ó×ø±êºó¿ÕÐÐдÉÏÊä³öwfnÎļþµÄ·¾¶ºÍÎļþÃû£¬
¼´¿ÉµÃµ½×¨ÃŵÄwfnÎļþ£¬ËüÖ»°üº¬£º·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO¡£

Ò²¿É½«Êä³öµÄchkÎļþ¸Äд³ÉfchÎļþ£¬½«fchÎļþ¶ÁÈëmultiwfn£¬×ª»¯³öÒ»·ÝwfnÎļþÀ´£¬ËüÖ»°üº¬£º·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO¡£
2Â¥2011-10-17 11:42:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yangliutao

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÇóÖú£ºÈçºÎ½«Êä³öÎļþת»¯Îª·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO
ÇëÒÔÉÏ´«ÎļþbendanqueΪÀý£¬ ¾¡Á¿Ã¿Ò»²½¶¼ºÜ¾ßÌ壬×îºÃÓнØÍ¼£¬ÒÔwordÐÎʽ¡£±¾È˳õ´Î½Ó´¥Á¿»¯£¬ºÜ¶à¶«Î÷¿´²»¶®£¬Çë¼ûÁ¡£
3Â¥2011-10-17 16:31:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡°½«Êä³öÎļþת»¯Îª·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO¡±»¹¡°´¦ÀíµÄ±È½Ï¶à¡±£¬ÊÇÒªÖðÒ»ÐγÉÕâÑùµÄÎı¾Îļþ£¬ÕâÑùµÄÎļþ×÷ºÎÓã¿»¹ÊÇÐèÒªËüÃǵÄͼÏñÎļþ£¿
4Â¥2011-10-17 20:04:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

yangliutao(½ð±Ò+5): 2011-10-18 14:32:41
ÎÒ¿´ÁËһϡ°bendanque.out¡±£¬ÓÉÓÚûÓÐʹÓùؼü´Ê£ºPOP=FULL
ËùÒÔûÓÐÊä³ö¡°·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO¡±¡£

ºÃÏñÄãҲûÓÐдCHKÎļþ£¿CHK»áÓÐMO.

[ Last edited by zhou2009 on 2011-10-17 at 20:28 ]
5Â¥2011-10-17 20:18:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lisuli0722

гæ (³õÈëÎÄ̳)

zhou2009:±à¼­ÄÚÈÝ 2011-10-18 14:34
ÒýÓûØÌû:
1Â¥: Originally posted by yangliutao at 2011-10-17 11:20:22:
ÇóÖú£ºÈçºÎ½«Êä³öÎļþת»¯Îª·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO
Çó¼òµ¥ÎÄ×Ö¹¥ÂÔ²½Öè  
±¾ÈË´¦ÀíµÄ±È½Ï¶à£¬ÒªÖªµÀÔõôһ²½Ò»²½À´¡£Ð»Ð»ÁË
ÒÔÉÏ´«ÎļþbendanqueΪÀý¡£

Õâλ´óÏÀÄãÓÃʲôÈí¼þ¼ÆËãµÄ°¡£¬ÀϰåÈÃÎÒ¼ÆËãÓлú·Ö×ÓµÄHOMO£¬LUMO£¬ÎÒûÓнӴ¥¹ý¼ÆËã Õý·¸³îÄØ¡£ ¿É·ñ°ïæ·ÖÏíÒ»ÏÂÄãµÄÈí¼þ£¿ÎÒ½«¸Ð¼¤²»¾¡ ÎÒµÄÓÊÏäÊÇ£ºlisuli0722@163.com

[ Last edited by zhou2009 on 2011-10-18 at 14:34 ]
6Â¥2011-10-17 21:54:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

scottfreedom

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

yangliutao(½ð±Ò+10): 2011-10-18 14:32:58
zhou2009:±à¼­ÄÚÈÝ 2011-10-18 14:35
Â¥Ö÷£¬ÄãÓ¦¸ÃÊÇÓõÄGaussview°É£¿ÒªHOMOºÍLUMO£¬ÄãÐèÒªCHKµãÎļþ£¬²½Ö裺µÚÒ»´ò¿ªCHK£¬È»ºóÑ¡ÔñEdit¡ª¡ªMOs£¬½øÈë¡£µÚ¶þ£ºÔÚ´ò¿ªµÄ´°¿ÚÄÚ£¬Ñ¡ÔñVisualize£¬ÔÚÏÂÃæµÄAdd TypeÀïÃæ£¬Ñ¡ÔñHOMO£¬LUMO£¬ÔÙµã»÷ÅԱߵÄUpdate£¬ÉÔµÈÊýÃ룬¾Í¿ÉÒÔ¿´µ½ÄãËùÐèÒªµÄ¹ìµÀÇé¿ö¡£¸öÈËdz¼û£¬Íû¶ÔÂ¥Ö÷ÓÐËù°ïÖú

[ Last edited by zhou2009 on 2011-10-18 at 14:35 ]
Terse
7Â¥2011-10-17 23:24:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by lisuli0722 at 2011-10-17 21:54:15:
Õâλ´óÏÀÄãÓÃʲôÈí¼þ¼ÆËãµÄ°¡£¬ÀϰåÈÃÎÒ¼ÆËãÓлú·Ö×ÓµÄHOMO£¬LUMO£¬ÎÒûÓнӴ¥¹ý¼ÆËã Õý·¸³îÄØ¡£ ¿É·ñ°ïæ·ÖÏíÒ»ÏÂÄãµÄÈí¼þ£¿ÎÒ½«¸Ð¼¤²»¾¡ ÎÒµÄÓÊÏäÊÇ£ºlisuli0722@163.com
[ Last edit ...

ÓÃGaussian¼´¿É¡£
8Â¥2011-10-18 14:40:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liuxiaocunde

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¹ÅµÂÀï°²½«¾ü

²»½¨ÒéËٳɣ¬½¨Òé̤ʵ×Ô¼º¿´Ò»Ï¡£ÎÒÃǽØÍ¼ÍêȫûÎÊÌ⣬µ«ÊÇÏ£ÍûÄãÒ²ÄÜ×ðÖØÒ»Ï¼ÆËã¡£ÎÒÃDz»Ö»ÊÇÈí¼þ²Ù×÷Ô±£¬ÎÒÃÇÒ»²½Ò»²½²Ù×÷½ØÍ¼³öÀ´£¬¶ÔÎÒÃǺÍÄãµÄÒâÒå¶¼²»´ó¡£
ÐÂÕ÷;
9Â¥2011-10-18 23:33:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xm-xi

Òø³æ (СÓÐÃûÆø)

Äã¼ÓÉÏÃüÁî pop=reg ÓÅ»¯ºóµÄ½á¹ûÔÚÓõÄGaussview´ò¿ª£¬µã»÷¹ìµÀµÄ±êÖ¾½¨ Äã¿ÉÒԾͿ´µ½
10Â¥2011-10-23 22:11:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ yangliutao µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ÉúÎïѧµ÷¼Á +4 Surekei 2026-03-21 4/200 2026-03-22 07:18 by ilovexiaobin
[¿¼ÑÐ] 269ר˶Çóµ÷¼Á +5 ½ð¶÷±´ 2026-03-21 5/250 2026-03-21 22:37 by zhyzzh
[¿¼ÑÐ] 326Çóµ÷¼Á +5 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 8/400 2026-03-21 19:33 by ColorlessPI
[¿¼ÑÐ] ¿¼Ñл¯Ñ§Ñ§Ë¶µ÷¼Á£¬Ò»Ö¾Ô¸985 +5 ÕÅvvvv 2026-03-15 7/350 2026-03-21 19:23 by ColorlessPI
[¿¼ÑÐ] 297Çóµ÷¼Á +3 ϲ»¶»¹ÊDz»¸ÊÐÄ 2026-03-20 3/150 2026-03-21 18:33 by ѧԱ8dgXkO
[¿¼ÑÐ] 299Çóµ÷¼Á +4 ijijijijλ 2026-03-21 4/200 2026-03-21 16:30 by barlinike
[¿¼ÑÐ] 279Çóµ÷¼Á +5 ºìÒÂÒþ¹Ù 2026-03-21 5/250 2026-03-21 14:59 by lature00
[¿¼ÑÐ] Çóµ÷¼Á +3 °×QF 2026-03-21 3/150 2026-03-21 13:12 by zhukairuo
[¿¼ÑÐ] һ־Ըɽ´ó07»¯Ñ§ 332·Ö ËÄÁù¼¶Òѹý ±¾¿ÆÉ½¶«Ë«·Ç Çóµ÷¼Á£¡ +3 ²»ÏëÀíÄã 2026-03-16 3/150 2026-03-21 03:59 by JourneyLucky
[¿¼ÑÐ] 310Çóµ÷¼Á +3 baibai1314 2026-03-16 3/150 2026-03-21 03:56 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©Àí¹¤´óѧ085701×ÊÔ´Óë»·¾³302·ÖÇóµ÷¼Á +4 ¿ûè÷ÎÀ¶Ó 2026-03-18 6/300 2026-03-20 23:02 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ Î÷±±´óѧ £¬070300»¯Ñ§Ñ§Ë¶£¬×Ü·Ö287£¬Ë«·ÇÒ»±¾£¬Çóµ÷¼Á¡£ +4 ³¿»èÏßÓëÐǺ£ 2026-03-19 4/200 2026-03-20 22:15 by JourneyLucky
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ +8 °²È«Éϰ¶£¡ 2026-03-16 8/400 2026-03-20 22:13 by luoyongfeng
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁÏÇóµ÷¼Á£¬×Ü·Ö315£¨Ó¢Ò»£© +5 sbdksD 2026-03-19 5/250 2026-03-20 22:10 by luoyongfeng
[¿¼ÑÐ] Çóµ÷¼ÁÒ»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ289·Ö +3 @taotao 2026-03-19 3/150 2026-03-20 21:34 by JourneyLucky
[¿¼ÑÐ] 298-Ò»Ö¾Ô¸Öйúũҵ´óѧ-Çóµ÷¼Á +9 ÊÖ»úÓû§ 2026-03-17 9/450 2026-03-20 14:24 by ÎÞи¿É»÷111
[¿¼ÑÐ] 085410È˹¤ÖÇÄÜר˶317Çóµ÷¼Á£¨0854¶¼¿ÉÒÔ£© +4 xbxudjdn 2026-03-18 4/200 2026-03-20 09:07 by ²»168
[¿¼ÑÐ] 286Çóµ÷¼Á +6 lemonzzn 2026-03-16 10/500 2026-03-19 14:31 by lemonzzn
[¿¼ÑÐ] ²ÄÁÏ¿¼Ñе÷¼Á +3 xwt¡£ 2026-03-19 3/150 2026-03-19 11:22 by wãåÑôw
[¿¼ÑÐ] 328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑо­Àú +4 ÉúÎ﹤³Ìµ÷¼Á 2026-03-16 12/600 2026-03-19 11:10 by ÉúÎ﹤³Ìµ÷¼Á
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û