Znn3bq.jpeg
²é¿´: 1873  |  »Ø¸´: 14

ZJboy

ľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] ·Ç³£Òì³£µÄ¾²µçÊÆÍ¼

Çë¸÷λ¸ßÊÖ°ïæ¿´¿´£¬Ôõô²ÅÄܽâ¾öÎÊÌ⣬»­³öºÏÀíµÄ¾²µçÊÆÍ¼¡£
лл¡£
ºÜ¼±¡£

ÓÅ»¯¼°ÄÜÁ¿¼ÆËãµÄ·½·¨¶¼ÊÇB3LYP£¬»ù×é·½Ãæ£¬¶ÔͭʹÓÃLANL2DZ£¬¶ÔC,N,HʹÓÃ
6-31g*¡£ÄÜÁ¿¼ÆËãµÄÃüÁîÐÐΪ
#p b3lyp/genecp sp pop=(full,NBO) guess=read geom=check

Ôٴηdz£¸Ðл¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ZJboy

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
1Â¥: Originally posted by ZJboy at 2011-08-18 10:22:43:
Çë¸÷λ¸ßÊÖ°ïæ¿´¿´£¬Ôõô²ÅÄܽâ¾öÎÊÌ⣬»­³öºÏÀíµÄ¾²µçÊÆÍ¼¡£
лл¡£
ºÜ¼±¡£

ÓÅ»¯¼°ÄÜÁ¿¼ÆËãµÄ·½·¨¶¼ÊÇB3LYP£¬»ù×é·½Ãæ£¬¶ÔͭʹÓÃLANL2DZ£¬¶ÔC,N,HʹÓÃ
6-31g*¡£ÄÜÁ¿¼ÆËãµÄÃüÁîÐÐΪ
#p b3lyp/genecp sp p ...

ISOVALUE=0.02
2Â¥2011-08-18 10:23:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ZJboy(½ð±Ò+5): Thanks 2011-08-18 11:18:29
ZJboy(½ð±Ò+5): ÒòΪÅÂÌû×Ó±»¹ØµôËùÒÔûÓÐÒ»´Î¸øÍ꣬²»ºÃÒâ˼¡£ 2011-08-18 19:45:36
1¡¢Í¼ºÍ·Ö×ӹǼܴíλÁË£¬²»ÖªºÎ¹Ê£¿ÊÇ·ñÊǽá¹ûÊÇÓÅ»¯Ö®ºóµÄ£¬·Ö×Ó×ø±êÓõÄÊÇÓÅ»¯Ö®Ç°µÄ£¿
2¡¢ÕâÊǾ²µçÊÆÍ¼Âð£¿ÔÚÃüÁîÐÐûÓмûµ½ÏàÓ¦¼ÆËã¾²µçÊÆµÄ¹Ø¼ü´Ê¡£
3¡¢¶ÔÕâÖÖÆ½Ãæ·Ö×Ó£¬ÓõÈÖµÃæ²»ÈçÓýØÃæµÈÖµÏßÀ´±í´ï¡£
3Â¥2011-08-18 11:13:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZJboy

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by zhou2009 at 2011-08-18 11:13:26:
1¡¢Í¼ºÍ·Ö×ӹǼܴíλÁË£¬²»ÖªºÎ¹Ê£¿ÊÇ·ñÊǽá¹ûÊÇÓÅ»¯Ö®ºóµÄ£¬·Ö×Ó×ø±êÓõÄÊÇÓÅ»¯Ö®Ç°µÄ£¿
2¡¢ÕâÊǾ²µçÊÆÍ¼Âð£¿ÔÚÃüÁîÐÐûÓмûµ½ÏàÓ¦¼ÆËã¾²µçÊÆµÄ¹Ø¼ü´Ê¡£
3¡¢¶ÔÕâÖÖÆ½Ãæ·Ö×Ó£¬ÓõÈÖµÃæ²»ÈçÓýØÃæµÈÖµÏßÀ´±í´ï¡£

ÓÃ.fchkÎļþ£¬GV´ò¿ª£¬Surfaces-cube actions´¦Ñ¡new cube-total density-ÔÙnew cube -ESP-ÔÙSurface Actions -new mapped surfaces¡£

ÂÛ̳ÉÏÓÐÈËÌṩÕâÑùµÄ×ö·¨
4Â¥2011-08-18 11:22:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZJboy

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by zhou2009 at 2011-08-18 11:13:26:
1¡¢Í¼ºÍ·Ö×ӹǼܴíλÁË£¬²»ÖªºÎ¹Ê£¿ÊÇ·ñÊǽá¹ûÊÇÓÅ»¯Ö®ºóµÄ£¬·Ö×Ó×ø±êÓõÄÊÇÓÅ»¯Ö®Ç°µÄ£¿
2¡¢ÕâÊǾ²µçÊÆÍ¼Âð£¿ÔÚÃüÁîÐÐûÓмûµ½ÏàÓ¦¼ÆËã¾²µçÊÆµÄ¹Ø¼ü´Ê¡£
3¡¢¶ÔÕâÖÖÆ½Ãæ·Ö×Ó£¬ÓõÈÖµÃæ²»ÈçÓýØÃæµÈÖµÏßÀ´±í´ï¡£

²»ºÃÒâ˼£¬Ó¦¸ÃÊÇÓÃÒÔÏ·½·¨×ö³öÀ´µÄ£º
http://hi.baidu.com/xiaoyuan2302 ... 41c988a0ec9ce9.html
5Â¥2011-08-18 11:25:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZJboy

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by zhou2009 at 2011-08-18 11:13:26:
1¡¢Í¼ºÍ·Ö×ӹǼܴíλÁË£¬²»ÖªºÎ¹Ê£¿ÊÇ·ñÊǽá¹ûÊÇÓÅ»¯Ö®ºóµÄ£¬·Ö×Ó×ø±êÓõÄÊÇÓÅ»¯Ö®Ç°µÄ£¿
2¡¢ÕâÊǾ²µçÊÆÍ¼Âð£¿ÔÚÃüÁîÐÐûÓмûµ½ÏàÓ¦¼ÆËã¾²µçÊÆµÄ¹Ø¼ü´Ê¡£
3¡¢¶ÔÕâÖÖÆ½Ãæ·Ö×Ó£¬ÓõÈÖµÃæ²»ÈçÓýØÃæµÈÖµÏßÀ´±í´ï¡£

ÒÔÏÂÊÇÓÃÏàͬ·½·¨£¬ÓÃÅäÌå×ö³öÀ´µÄ¾²µçÊÆÍ¼£¬Ó¦¸Ã±È½ÏÕý³£¡£

6Â¥2011-08-18 11:28:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhficcas

Òø³æ (ÕýʽдÊÖ)

¶Ô,ÎÒÒ²×÷³öÁËÈ«ÊÇÀ¶É«µÄͼÐÎ,²»ÖªºÎ¹Ê,ÁíÍâ,Â¥Ö÷ÖªµÀͼÉϵıê³ßÊÇÈçºÎ×÷³öÀ´µÄÂð, ÎÒ×ö¸ö·Ö×ӵľ²µçÊÆºóûÏÔʾ±ê³ß°¡.
7Â¥2011-08-18 12:59:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZJboy

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
7Â¥: Originally posted by zhficcas at 2011-08-18 12:59:59:
¶Ô,ÎÒÒ²×÷³öÁËÈ«ÊÇÀ¶É«µÄͼÐÎ,²»ÖªºÎ¹Ê,ÁíÍâ,Â¥Ö÷ÖªµÀͼÉϵıê³ßÊÇÈçºÎ×÷³öÀ´µÄÂð, ÎÒ×ö¸ö·Ö×ӵľ²µçÊÆºóûÏÔʾ±ê³ß°¡.

È«ÊÇÀ¶É«ÊÇÒòΪ¾²µçÊÆ¶¼±È½ÏÕý£¬µ±È»¿ÉÒÔͨ¹ýµ÷Õû¾²µçÊÆµÄÇø¼äÀ´³öÏÖÆäËüÑÕÉ«¡£·´¹ýÀ´Ëµ£¬Ö»Òªµ÷Õû¾²µçÊÆÇø¼ä£¬ÈκÎÒ»¸±¾²µçÊÆÍ¼¶¼¿ÉÒÔÈ«ÊǺì»òÀ¶¡£
8Â¥2011-08-18 13:59:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZJboy

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
7Â¥: Originally posted by zhficcas at 2011-08-18 12:59:59:
¶Ô,ÎÒÒ²×÷³öÁËÈ«ÊÇÀ¶É«µÄͼÐÎ,²»ÖªºÎ¹Ê,ÁíÍâ,Â¥Ö÷ÖªµÀͼÉϵıê³ßÊÇÈçºÎ×÷³öÀ´µÄÂð, ÎÒ×ö¸ö·Ö×ӵľ²µçÊÆºóûÏÔʾ±ê³ß°¡.

ÓÃ.chk»ò.fchk×ö³öµÄͼӦ¸Ã¶¼ÓÐÑÕÉ«±ê³ß¡£µ±È»ÄãҪ˵ºÍ¾²µçÊÆÍ¼³öÏÖÔÚͬһÕÅͼÄÚ¾ÍÎÒÒ²²»ÖªµÀ
9Â¥2011-08-18 14:00:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZJboy

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by zhou2009 at 2011-08-18 11:13:26:
1¡¢Í¼ºÍ·Ö×ӹǼܴíλÁË£¬²»ÖªºÎ¹Ê£¿ÊÇ·ñÊǽá¹ûÊÇÓÅ»¯Ö®ºóµÄ£¬·Ö×Ó×ø±êÓõÄÊÇÓÅ»¯Ö®Ç°µÄ£¿
2¡¢ÕâÊǾ²µçÊÆÍ¼Âð£¿ÔÚÃüÁîÐÐûÓмûµ½ÏàÓ¦¼ÆËã¾²µçÊÆµÄ¹Ø¼ü´Ê¡£
3¡¢¶ÔÕâÖÖÆ½Ãæ·Ö×Ó£¬ÓõÈÖµÃæ²»ÈçÓýØÃæµÈÖµÏßÀ´±í´ï¡£

¹ØÓÚÄúµÄÒÉÎÊ1£º
ÊÇÏÈÓÅ»¯È»ºóÒÔcpÖ¸Áî¸´ÖÆÓÅ»¯ºóµÄcheckpointÎļþΪµ¥µã¼ÆËãËùÐèµÄcheckpointÎļþ£¬È»ºóÔÚµ¥µã¼ÆËãÎļþÖÐÒÔguess=read geom=checkÃüÁî¶ÁÈ¡ÓÅ»¯ºóµÄ¹¹ÐͽøÐмÆËã¡£
Ò²ÊÔ¹ýÒÔGV±£´æÓÅ»¯ºóµÄ¹¹ÐÍ£¬´æÎªµ¥µã¼ÆËãÎļþ½øÐмÆËã¡£
µ«½á¹û²î²»¶à¡£
10Â¥2011-08-20 10:23:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ZJboy µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 269Çóµ÷¼Á +7 °¡°¡ÎÒÎÒ 2026-04-07 7/350 2026-04-09 17:42 by wp06
[¿¼ÑÐ] Ò»Ö¾Ô¸Öпƴó070300»¯Ñ§£¬314·ÖÇóµ÷¼Á +9 wakeluofu 2026-04-09 9/450 2026-04-09 16:31 by ¶À×íÃι³Ç
[¿¼ÑÐ] 278Çóµ÷¼Á +27 ·¶æÃÄÈ 2026-04-07 30/1500 2026-04-09 15:59 by ̽123
[¿¼ÑÐ] 070300»¯Ñ§279Çóµ÷¼Á +17 ¹þ¹þ¹þ^_^ 2026-04-08 18/900 2026-04-09 10:49 by ÈýÆßÆßÏëÉϰ¶
[¿¼ÑÐ] ÕÐÊÕÓлú»¯Ñ§¡¢»¯¹¤£¬Ò©Ñ§£¬Ê³Æ·µÆ×¨ÒµÑ§Éú +3 yrfhjgdj 2026-04-08 3/150 2026-04-09 10:15 by QYQX_123
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄÏ´óѧÉúÎïѧѧ˶344 ÇóÉúÎïѧÏà¹Øµ÷¼Á/ÉúÎïÓëÒ½Ò© +7 ³¬È˲»»á·É@ 2026-04-08 7/350 2026-04-09 09:35 by gong120082
[¿¼ÑÐ] Ò»Ö¾Ô¸985³õÊÔ354·ÖÉúÎïµ÷¼Á +3 031001 2026-04-06 3/150 2026-04-09 00:30 by Evan_Liu
[¿¼ÑÐ] 266µ÷¼Á +8 daya sun 2026-04-07 9/450 2026-04-08 20:27 by yutian743
[¿¼ÑÐ] Ò»Ö¾Ô¸211µç×ÓÐÅÏ¢347Çóµ÷¼Á +3 554916 2026-04-03 3/150 2026-04-07 23:22 by ÈçÈôʱ¹âµ¹Á÷
[¿¼ÑÐ] 338Çóµ÷¼Á +5 СÖíºìÉ« 678 2026-04-06 6/300 2026-04-07 21:18 by ÇÇßÕßÕßÕ
[¿¼ÑÐ] Çóµ÷¼Á +5 С›g 2026-04-03 5/250 2026-04-06 22:45 by 875465
[¿¼ÑÐ] 26×ÔÈ»µØÀíѧ303·ÖÇóµ÷¼Á +4 Ò»Õ½³É˶°¡°¡°¡° 2026-04-06 9/450 2026-04-06 20:35 by lin-da
[¿¼ÑÐ] Çóµ÷¼Áµ½²ÄÁÏ +5 ³Ì9915 2026-04-06 5/250 2026-04-06 15:21 by yulian1987
[¿¼ÑÐ] 0857´óÀà»·¾³¹¤³ÌBÇøÇóµ÷¼Á +3 ¹¨ÓíÃú 2026-04-05 3/150 2026-04-06 10:22 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸Çà¿Æ085500£¬³õÊÔ295·Ö£¬¹«¹²¿Î213·Ö +3 Óöµ½µÄÈËÔ¸Íû¶¼Ä 2026-04-05 3/150 2026-04-05 18:45 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0860 Çóµ÷¼Á Ò»Ö¾Ô¸¹ú¿Æ´ó 348 ·Ö +3 WiiiP 2026-04-03 3/150 2026-04-05 17:43 by Ecowxq666£¡
[¿¼ÑÐ] 313Çóµ÷¼Á +3 º£ÈÕº£ÈÕ 2026-04-04 3/150 2026-04-05 07:48 by 544594351
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄÏÅ©090401£¬268£¬Çóµ÷¼Á +5 һľÄñÈ» 2026-04-04 5/250 2026-04-04 17:07 by babysonlkd
[¿¼ÑÐ] 319Çóµ÷¼Á +4 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-03 4/200 2026-04-04 16:25 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 Draa 2026-04-03 3/150 2026-04-03 17:37 by hgwz7468
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û