| ²é¿´: 1481 | »Ø¸´: 4 | ||
zhficcasÒø³æ (ÕýʽдÊÖ)
|
[ÇóÖú]
»ìºÏ»ù×éÖÐ,ÈçºÎ¶ÁÈëǰһ»ù×éµÄCHKÎļþ?
|
|
ÔÚÓÐЩʱºòµÄ¼ÆËãÖÐ,¶Ô·Ö×ÓÓÅ»¯¿ÉÒÔÏÈÓÃС»ù×éÓÅ»¯µÃµ½ºÏÀíµÄ³õʼ¹¹ÐÍ,È»ºóͨ¹ýGuessºÍGeom¹Ø¼ü´Ê¶ÁÈëС»ù×éµÄCHKÎļþ,½Ó׎øÐиü´ó»ù×éµÄÓÅ»¯.µ«¶Ô»ìºÏ»ù×éÈçºÎ¶ÁÈ¡ÄØ?²ÉÓÃGUESS=READºÍGEOM=ALLCHECK¾Í²»ÄÜÓÃÁË.¾Ù¸öÀý×Ó,Ê×ÏȲÉÓÃÏÂÃæµÄÃüÁîÓÅ»¯¹¹ÐÍ: %mem=1200MB %rwf=ÎļþÃû %chk=Îļþ.chk ·Ö×Ó¹¹ÐÍ Ô×Ó1 lanl2dz **** Ô×Ó2,Ô×Ó3 0 3-21G* **** Ô×Ó1 0 lanl2dz ÓÅ»¯Íê³Éºó,´òËã¶ÔÔ×Ó2ºÍÔ×Ó3 ²ÉÓøü¸ß»ù×é6-31g*À´ÓÅ»¯, ÕâʱÈçºÎ´ÓÉÏÃæµÄCHKÎļþ¶ÁÈ¡ÔÀ´µÄÐÅÏ¢ÄØ.²ÉÓÃ: geom=allcheck guess=read ¾Í²»ÐÐÁË. [ Last edited by zhficcas on 2011-8-7 at 18:21 ] |
» ²ÂÄãϲ»¶
¹ØÓÚÒýÁ¦ÑÓ³ÙÏÂË«ÐÇϵͳ½Ç¶¯Á¿²»ÊغãµÄÒÉ»ó---Çó¸ßÊÖ½â´ð£¡
ÒѾÓÐ10È˻ظ´
ÇëÎÊËÄÇâß»à«ÈܽâµÄ¾ÛºÏÎïÓü״¼³Áµíʱ£¬ÈçºÎʹ³Áµí¹ý³Ì¼ÓËÙ£¿
ÒѾÓÐ2È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ296È˻ظ´
ÆßàºÀàÎïÖʺϳÉÇóÖú
ÒѾÓÐ0È˻ظ´
Chemical Bonding at Surfaces and Interfaces,×î¾µäµÄÒ»±¾±íÃæÉÏ»¯Ñ§Ï໥×÷Óý̲Ä
ÒѾÓÐ0È˻ظ´
³ÏÑûÓÐ־֮ʿ¼ÓÈë½ËÕ´óѧ»·¾³Ñ§ÔººÏ³ÉÉúÎïѧ¿ÎÌâ×飡(³¤ÆÚ½ÓÊÕѧ˶ר˶¡¢Ë¶²©Á¬¶Á)
ÒѾÓÐ16È˻ظ´
Ò»Ö¾Ô¸ÄÏ´óÀíÂÛÓë¼ÆË㻯ѧ·½Ïò£¨070300£©342·Ö£¬Çóµ÷¼Á
ÒѾÓÐ1È˻ظ´
»¶Ó»¯Ñ§¡¢»¯¹¤¡¢ÎïÀí¡¢²ÄÁÏ¡¢»ò¼ÆËã»ú±³¾°µÄ¿¼ÑÐ×Éѯ
ÒѾÓÐ0È˻ظ´
µ÷¼ÁÕÐÉú
ÒѾÓÐ5È˻ظ´
ºÓÄÏÀí¹¤´óѧ»¯¹¤Ñ§ÔºÕÐÊÕµ÷¼ÁÉúÀ²£¡
ÒѾÓÐ1È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¹ØÓÚ²»Í¬»ù×éË㲻ͬÔ×ÓµÄÎÊÌâ
ÒѾÓÐ6È˻ظ´
¼±£¡£¡£¡Ê¹ÓÃAV5Z»ù×鼯ËãKrÔ×ӵĵ¥µãÊäÈëÎļþ³ö´í
ÒѾÓÐ4È˻ظ´
ʹÓûìºÏ»ù×é½øÐÐÓÅ»¯ ³ö´í£¬Çë¸÷λ´óϺָµã£¡
ÒѾÓÐ14È˻ظ´
ORCAÈí¼þÈçºÎÊäÈëïçÏµÔªËØµÄ»ù×é
ÒѾÓÐ6È˻ظ´
lanl2dz»ù×éÊÇ»ùÓÚʲôÑùµÄÎïÀíÄ£ÐÍ
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿»ìºÏ»ù×飺NtrErr Called FileI0
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿ÓÐÒ»¸ö286¸öÔ×ÓµÄÌåϵ£¬ÔÚADFÉÏʹÓÃʲô·½·¨ºÍ»ù×é
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿ÇëÎÊÓÃcc-pvtz-pp»ù×éËãÒ»¸öCÁ½¸öAuÔ×Ó£¬ÔõôдÊäÈëÎļþ£¬Ð»Ð»¡£
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú¡¿ÓÃgaussview ¶ÁÈ¡windows°æg03¼ÆËã³öÀ´µÄchkÎļþʱÄÜ´ò¿ªÈ´²»ÄÜ¿´MO ¹ìµÀ
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿GaussView5.0²»ÄܶÁÈ¡fchkÎļþ
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿chkÎļþÎÞ·¨¶ÁÈ¡
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿GaussView¶ÁÈ¡ÓÅ»¯µÄchkÎļþ
ÒѾÓÐ6È˻ظ´
lxzhq
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 8046.8
- É¢½ð: 25
- ɳ·¢: 2
- Ìû×Ó: 2579
- ÔÚÏß: 567.2Сʱ
- ³æºÅ: 1104750
- ×¢²á: 2010-09-21
- רҵ: ÐÅÏ¢°²È«
2Â¥2011-08-07 18:40:34
fatpig8832
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 16 (СѧÉú)
- ½ð±Ò: 7420.2
- É¢½ð: 31
- ºì»¨: 28
- Ìû×Ó: 1438
- ÔÚÏß: 610.9Сʱ
- ³æºÅ: 770403
- ×¢²á: 2009-05-14
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï
gmy1990(½ð±Ò+1): 2011-08-08 11:03:36
zhficcas(½ð±Ò+1): ¶àл½»Á÷ 2011-08-08 11:22:13
gmy1990(½ð±Ò+1): 2011-08-08 11:03:36
zhficcas(½ð±Ò+1): ¶àл½»Á÷ 2011-08-08 11:22:13
| Æäʵ£¬ÎÒû¿´³öÀ´ÎªÊ²Ã´guess=read ºÍgeom=allcheck»á²»ÐÐ... |
3Â¥2011-08-08 10:36:27
zhficcas
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 27 (СѧÉú)
- ½ð±Ò: 274.5
- É¢½ð: 5
- Ìû×Ó: 334
- ÔÚÏß: 122.7Сʱ
- ³æºÅ: 256622
- ×¢²á: 2006-06-03
- ÐÔ±ð: GG
|
¾Ù¸öÀý×Ó,ÔÚÃüÁîÐÐÊäÈë: #p geom=allcheck guess=read chkgen b3lyp/genecp OPT ºóÔÚ·Ö×Ó×ø±êÀ¸ÊäÈë: ¿Õ¸ñ Ô×Ó1 0 LANL2DZ **** Ô×Ó2,Ô×Ó3 0 6-31G***** ¿Õ¸ñ Ô×Ó1 0 LANL2DZ ÔËÐкó»áÌáʾºÍÔÀ´µÄ»ù×鲻ƥÅä(ÔÀ´ÓÃ3-21g*µÄ),ûÓлìºÏ»ù×éʱ,ÎÒÃÇ¿ÉÒÔÖ±½Ó°Ñ6-31g*»ù×éдÔÚÃüÁîÀ¸Àï(b3lyp/6-31g*)µÄ£¬ÕâÑù¾ÍÄÜÔËÐеġ£ÏÖÔÚ»ìºÏ»ù×éºó£¬»ù×éҪдÔÚ·Ö×Ó×ø±êÀ¸ÀÕâÑù¾ÍÔËÐв»ÁËÁË¡£ |
4Â¥2011-08-08 11:35:57
fatpig8832
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 16 (СѧÉú)
- ½ð±Ò: 7420.2
- É¢½ð: 31
- ºì»¨: 28
- Ìû×Ó: 1438
- ÔÚÏß: 610.9Сʱ
- ³æºÅ: 770403
- ×¢²á: 2009-05-14
5Â¥2011-08-08 15:00:34














»Ø¸´´ËÂ¥