| ²é¿´: 1059 | »Ø¸´: 3 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
[½»Á÷]
¡¾ÌÖÂÛ¡¿¹ØÓÚG03Àïguess=onlyµÄÒ»¸öÒÉ»ó¡£
|
|||
|
G03ÀïGUESS¹Ø¼ü´ÊÀï˵µ½guess=alterµÄÓöþÖØÌ¬NH2¾ÙÀý¡£ Ê×ÏÈ£¬ÓÃÁËguess=onlyµÃ³ö³õʼ²Â²â£¬ËµÃ÷ÊéÀïÊÇÕâÑùµÄ Initial guess orbital symmetries. Alpha Orbitals: Occupied (A1) (A1) (B2) (B1) (A1) Virtual (A1) (B2) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) µ«ÊÇÎÒËãÁËÒ»ÏÂÈ´ÊÇ Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) Ò²¾ÍÊÇ˵˵Ã÷ÊéÀïµÄÕ¼¾Ý¹ìµÀÀï4ºÍ5ÊÇ·´×ŵġ£ µ«ÊÇÓÃÁËOPT UHFÈ¥×öµÄʱºò£¬³ÌÐòÔÚËãµÚÒ»²½SCFµÄʱºòÈ´¸øµÄÊǺÍ˵Ã÷ÊéÒ»ÑùµÄ½á¹û¡£ Õý³£À´Ëµ£¬AlphaºÍBetaµÄ¶Ô³ÆÐÔÓ¦¸ÃÊÇÒ»Ò»¶ÔÓ¦ÏàͬµÄ°É£¿£¨ÎÒÒ²²»ÖªµÀÕâÑù˵¶Ô²»¶Ô£¿£© ************************** ÁíÍâÎÒ¸Õ¿´ÁËÏÂG09µÄ˵Ã÷Ê飬GUESSÀï¸øµÄÊÇÕý³£µÄ½á¹û£¬Ò²¾ÍÊÇ˵G03Àïд´íÁË£¿ ************************** ÁíÍ⻹ÓУ¬ÎÒËãÁËÒ»¸öNi+...C2H2µÄC2V½á¹¹£¬guess=only¸øµÄ²Â²âÊÇ2-B2£¬µ«ÊÇb3lyp/6-31+g*ËãµÄʱºò¸øµÄ³õʼ²Â²âÈ´ÊÇ2-B1. ************************** ËùÒÔ˵£¬G03ÀïÕâ¸öguess=onlyÕâ¸ö¹Ø¼ü´ÊÊDz»ÊÇÓÐÎÊÌâ°¡£¿£¨ÆðÂëµÚÒ»¸öSCFÊÇÓдíÎóµÄ£© [ Last edited by qzhaosdu on 2010-12-9 at 17:50 ] |
» ²ÂÄãϲ»¶
¹óÖÝ´óѧ2026Äê˶ʿÑо¿ÉúÕÐÉúµ÷¼Áȱ¶îÐÅÏ¢
ÒѾÓÐ3È˻ظ´
ºÓÄÏÀí¹¤´óѧ»¯Ñ§»¯¹¤Ñ§ÔºÕÐÊÕ˶ʿµ÷¼ÁÉú2Ãû
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ118È˻ظ´
ºÓÄÏÀí¹¤´óѧ»¯Ñ§»¯¹¤Ñ§ÔºÕÐÊÕ˶ʿ
ÒѾÓÐ0È˻ظ´
¹ú¼Ò´óÈ˲ſÎÌâ×éÕÐÊÕ»¯Ñ§¡¢²ÄÁÏ»¯¹¤Àà2026Äêµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò´óÈ˲ſÎÌâ×éÕÐÊÕ»¯Ñ§¡¢²ÄÁÏ»¯¹¤Àà2026Äêµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò´óÈ˲ſÎÌâ×éÕÐÊÕ»¯Ñ§¡¢²ÄÁÏ»¯¹¤Àà2026Äêµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
»´±±Ê¦·¶´óѧ »¯Ñ§Ó뻯¹¤¿ÆÑ§Ñ§Ôº2026Äê˶ʿÑо¿ÉúÕÐÉú µ÷¼ÁÐÅÏ¢¹«¸æ
ÒѾÓÐ1È˻ظ´
»´±±Ê¦·¶´óѧ »¯Ñ§Ó뻯¹¤¿ÆÑ§Ñ§Ôº µç´ß»¯¿ÎÌâ×黹ÓÐ1Ãû˶ʿÑо¿ÉúÕÐÉúÃû¶î
ÒѾÓÐ0È˻ظ´
»¯Ñ§Ïà¹ØË¶Ê¿Ñо¿ÉúÕÐÊÕµ÷¼Á-ºþ±±Ê¦·¶´óѧ £¨¿ìÀ´¼ñ©£¬×îе÷¼ÁÐÅÏ¢£¬¹ý¹ú¼ÒÏß¼´¿É£©
ÒѾÓÐ1È˻ظ´
ºÓÄÏÀí¹¤´óѧ»¯Ñ§»¯¹¤Ñ§ÔºÕÐÊÕѧ˶µ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¹ØÓÚÒ©¶¯Ñ§´óÊó¹àθµÄÎÊÌâ
ÒѾÓÐ5È˻ظ´
Ç󼸸öÖйú¸ãÄÉÃײÄÁϵÄÅ£µÄÖØµãʵÑéÊÒ@һЩ¹ØÓÚÄÉÃ×Ñõ»¯Ð¿µÄÎÄÕ£¨Ãû×Ö¼´¿É£©£¡
ÒѾÓÐ28È˻ظ´
¹ØÓÚ MS 5.5²¢ÐеÄÎÊÌâ
ÒѾÓÐ4È˻ظ´
Íí±²³Ï»Ì³Ï¿ÖÇë½Ì£ºÖƼ״¼£¬ÔÚÏßÉ«Æ×²úÎï·ÖÎö¼ÆËã·½·¨£¿
ÒѾÓÐ7È˻ظ´
´óÏÀÃÇÇë½Ì¸öÎÊÌ⣺ÀëÐĿɷñ³ýÈ¥Õ³³íÒºÌåÀïµÄС·Ö×Ó£¿
ÒѾÓÐ10È˻ظ´
Õã½Ê¡×ÔÈ»¿ÆÑ§»ù½ðίԱ»á¹ØÓÚ±íÕÃ2010-2011Äê¶ÈÏȽø¼¯Ìå¡¢ÏȽø¸öÈ˵Äͨ±¨
ÒѾÓÐ6È˻ظ´
ÇóÖú¹ØÓÚõ¥»¯·´Ó¦´ß»¯¼ÁµÄÎÊÌâ
ÒѾÓÐ5È˻ظ´
Çó´óϺָµ¼ Ò»¸ö¹ØÓÚatoiº¯ÊýµÄÎÊÌâ
ÒѾÓÐ3È˻ظ´
¹ØÓÚ¶þÂȼ×ÍéµÄÎÊÌâ
ÒѾÓÐ21È˻ظ´
¹ØÓÚ±½ÒÒȲ¶ËλȲ»ùÁ½¸ö̼µÄ´øµçÇé¿ö
ÒѾÓÐ3È˻ظ´
¹ØÓÚ¸ñÊÏÊÔ¼ÁÓëôÈËáÑÜÉúÎïµÄ·´Ó¦¿ØÖÆ
ÒѾÓÐ8È˻ظ´
Çó¿¼Ñе÷¼ÁÖ¸µ¼
ÒѾÓÐ6È˻ظ´
ÇóÖúÒ»¸ö°±»ù±£»¤·´Ó¦
ÒѾÓÐ4È˻ظ´
¡¾ÌÖÂÛ¡¿¹ØÓÚ·´Ó¦×Ô·¢µÄÒ»¸öÒÉ»ó
ÒѾÓÐ18È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚguess=alterµÄÒ»¸ö²»Ã÷°×µÄµØ·½¡£
ÒѾÓÐ5È˻ظ´
» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:
ÉÇÍ·´óѧº£Ñó¿ÆÑ§¡¢ÉúÎïѧ¡¢ÉúÎïÓëÒ½Ò©½ÓÊܵ÷¼Á
+1/1486
³¤½´óѧ»¯Ñ§Óë»·¾³¹¤³ÌѧԺ2026Äê˶ʿÑо¿Éúµ÷¼Á¹«¸æ£¨Àíѧ¡¢¹¤Ñ§¾ù¿É£©
+1/90
ÕÐͳ¼Æ»úÆ÷ѧϰÀíÂÛ˶ʿ¼°²©Ê¿Éú£üÄϾ©´óѧÈ˹¤ÖÇÄÜѧԺ
+1/88
´óÍåÇø´óѧÀîºì¸ýÓëÖйú¿ÆÑ§¼¼Êõ´óѧÍõÁø½ÌÊÚÁªºÏÕÐÊÕ²©Ê¿ºó
+1/87
½ËÕʦ·¶´óѧ»¯Ñ§¼°²ÄÁÏרҵÕÐÊÕµ÷¼ÁÑо¿Éú
+1/86
´óÍåÇø´óѧÀîºì¸ýÓëÖйú¿ÆÑ§¼¼Êõ´óѧÍõÁø½ÌÊÚÁªºÏÕÐÊÕ²©Ê¿ºó
+1/86
»¶ÓÉúÎïҽѧ¹¤³Ì¡¢Ò©Ñ§¡¢ÉúÎï¡¢Ò±½ð¡¢¼ÆËã»úµÈרҵÓа೤ÍÅÖ§Êé¾ÀúµÄͬѧ-ÉϺ£
+1/25
¹þ¶û±õ¹¤Òµ´óѧ»¯¹¤Ñ§ÔºÖжíÁªºÏ°ìѧ˶ʿÉúÕÐÉú
+1/20
ɽ¶«Àí¹¤´óѧ×ÊÔ´Óë»·¾³¹¤³ÌѧԺÕÐÊÕµ÷¼Á¿¼Éú
+1/19
̫ԿƼ¼´óѧ¹âѧ¹¤³Ìѧ¿Æ½ÓÊܵ÷¼Á
+1/11
ͬ¼Ã´óѧ»·¾³Ñ§Ôº Ð¤Ù»ÌØÆ¸Ñо¿Ô±¿ÎÌâ×é ÕÐÆ¸Ë¶Ê¿/²©Ê¿£¨³¤ÆÚÓÐЧ£©
+1/10
ÄÏ»ª´óѧ×ÊÔ´Óë»·¾³½ÓÊܵ÷¼Á£¬×¨ÒµÌØÉ«£º¡°ºË¡±»·±££¬Óлú»á½øÈëºËÏà¹ØÆóÒµ¹¤×÷¡£
+1/10
ÁÉÄþ¹¤Òµ´óѧÍÁľ¹¤³Ì£¨081400£©×¨Òµµ÷¼ÁÓÐÃû¶î
+1/10
~¡¾Î÷²ýѧԺ×ÊÔ´Óë»·¾³Ñ§ÔºË¶Ê¿ÕÐÉúµ÷¼Á¡¿~
+1/9
ºÓÄÏÀí¹¤´óѧ»¯Ñ§»¯¹¤Ñ§ÔºÕÐÊÕ²ÄÁÏ¡¢»¯¹¤Ààרҵµ÷¼ÁÑо¿Éú
+1/7
¡¾#ÉϺ£µ÷¼Á¼±Â¼#¡¿ÄܽÓÊÜ985ÁªºÏÅàÑøµÄËÙÀ´£¡´øÄã·¢Ò»ÇøÎÄÕ£¡
+1/4
ÖпÆÔºÀí»¯ËùÈÈÉùÈÈ»úÍŶÓÕÐÆ¸µçÆø¹¤³Ìרҵ(µç»ú·½Ïò)²©Ê¿ºó/ÌØ±ðÑо¿ÖúÀí
+1/4
ºÓ±±´óѧ·ÖÎö»¯Ñ§ÕÐÊÕ¶àÃûµ÷¼Á¿¼Éú
+1/3
¹ãÖÝ˫һÁ÷´óѧ08´úÂëѧ˶½ÓÊܵ÷¼Á
+1/3
ÖÐɽ´óѧ£¨¹ãÖÝ£©ÕÐÆ¸¿É´©´÷µç·Ӳ¼þ¹¤³Ìʦ
+1/2
4Â¥2012-08-10 17:33:24
qzhaosdu(½ð±Ò+10):ÍõÀÏʦ£¬µÚ¶þ¸öÎÒд´íÁË£¬ÊÇalphaºÍbeta¹ìµÀ£¬ÕâÑùµÄ»°ÊÇÒ»Ò»¶ÔÓ¦ÏàͬµÄÂ𣿠2010-12-09 17:51:24
|
µÚÒ»¸öÎÊÌ⣺²»Í¬°æ±¾µÄ³ÌÐòËùÓõijõʼ²Â²â·½·¨¿ÉÄÜÓÐËù²»Í¬(¼´Ê¹·½·¨ÏàͬҲ¿ÉÄܲÎÊý»òËã·¨ÓÐËù²»Í¬)¡£²»Í¬µÄ·½·¨¸ø³öµÄ³õʼ²Â²â²»Ò»¶¨Ïàͬ£¬µ«Ö»Òª·½·¨ºÏÊÊ£¬ÓÅ»¯ºóµÄ½á¹ûÓ¦¸ÃÊÇÒ»Öµġ£ µÚ¶þ¸öÎÊÌ⣺¡°Õý³£À´ËµÕ¼¾Ý¹ìµÀºÍ·ÇÕ¼¾Ý¹ìµÀµÄ¶Ô³ÆÐÔÓ¦¸ÃÊÇÒ»Ò»¶ÔÓ¦ÏàͬµÄ°É£¿¡±ÕâÒ»Àí½âÊÇ´íÎóµÄ£¡Ê×ÏÈÒòΪռ¾Ý¹ìµÀµÄÊýÄ¿Óë¿Õ¹ìµÀµÄÊýĿһ°ãÊDz»Í¬µÄ£¬¹Ê²»¿ÉÄܽ¨Á¢Ò»Ò»¶ÔÓ¦¹ØÏµ¡£Æä´Î£¬¼´Ê¹¶þÕßµÄÊýÄ¿Ïàͬ£¬Ò²Ã»ÓÐÈκÎÎïÀí»ò¼¸ºÎÔÒòÄÜÔÚ¶þÕßÖ®¼ä½¨Á¢ÕâÖÖ¹ØÏµ¡£ µÚÈý¸öÎÊÌ⣺ÓÐЩ¿ª¿Ç²ãÌåÏµÌØ±ðÊÇ×ÔÓÉ»ù£¬³õʼ²Â²âµÄ¶Ô³ÆÐÔ³£³£ÊÇÓë»ù×éÓйصġ£ÔÒòÔÚÓÚÄãʹÓÃÁ˵¥SlaterÐÐÁÐʽ½üËÆ£¬¶øÕâÖÖ½üËÆ¶ÔÓÚÓÐЩ¿ª¿Ç²ãÌåϵ²¢²»ÊǺõĽüËÆ¡£ |
2Â¥2010-12-09 17:29:44













»Ø¸´´ËÂ¥