| ²é¿´: 3046 | »Ø¸´: 4 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
[½»Á÷]
¡¾ÇóÖú¡¿¸ß˹MP2·½·¨¼ÆËãÄÜÁ¿µÄHFÄÜÁ¿ºÍMP2ÄÜÁ¿µÄÇø±ð£¿£¿£¿£¿
|
|||
|
´ó¼ÒºÃ£¬ÎÒÓÃMP2·½·¨ÓÅ»¯½á¹¹£¬logÎļþÓÐÁ½¸öÄÜÁ¿£¬Ò»¸öHF= /MP2=,ÔÚgaussviewÀïÏÔʾµÄÊÇmp2ÄÜÁ¿,¿ÉÕâ¸öÄÜÁ¿Ïà²îÏà²î1¸ö¶àHF,Ò²¾ÍÊÇ627.51kal. ÎÒÖ÷ÒªµÄÎÊÌâÊÇ´¦ÔÚ£¬¼ÆËã±¼üÄÜÁ¿£¬Ö®Ç°Ò»Ö±ÓÃgaussview²ì¿´mp2ÄÜÁ¿£¬¶þ¾ÛÌåÄÜÁ¿¼õÈ¥µ¥ÌåµÄÄÜÁ¿µÃÏ໥×÷ÓÃÄÜ£¬ËùµÃ½á¹û¶¼»ù±¾ºÏÀí£¬µ«ÊÇÕâ´ÎÓöµ½Ò»¸öÌåϵ£¬º¬µâµÄ£¬ÓÃÕâ¸öMP2ÄÜÁ¿ËãµÃµÄ±¼üÄÜÁ¿½«½ø400kcal/mol,¿Ï¶¨ÊDz»ºÏÀíµÄ£¬µ«ÊÇÓúó±ßµÄHFÄÜÁ¿°É£¬ÓֱȽÏС£¬2kcal×óÓÒ¡£²»ÖªµÀÕâÁ½¸öÄÜÁ¿ÓÐÊ²Ã´Çø±ð£¬Çë¸ßÊÖÖ¸µã£¨Ö®Ç°º¬µâµÄÌåϵҲËã¹ý£¬¶¼ÊÇÓõÄLAN2DZ,ÄÜÁ¿Ò²¶¼ºÏÀí£© |
» ²ÂÄãϲ»¶
µ÷¼ÁÕÐÉú
ÒѾÓÐ5È˻ظ´
ÕÐÊÕ0703¿ªÍ·µÄѧ˶µ÷¼ÁÉú ÏßÉϸ´ÊÔ
ÒѾÓÐ5È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ196È˻ظ´
ÏÃÃÅ´óѧºîÐñÍŶÓÕÐÆ¸ÇàÄê½Ìʦ¡¢²©Ê¿ºó¼°²©Ë¶Ê¿Ñо¿Éú
ÒѾÓÐ2È˻ظ´
¹þ¹¤´óÉîÛÚ ±í½çÃæÎïÀí»¯Ñ§·½Ïò£¨½ºÌåÓë½çÃæ£¬¹âÆ×̽²âÑо¿£© ²©Ê¿ÕÐÉú
ÒѾÓÐ0È˻ظ´
ÔªËØÁòµÄ»¯ºÏ¼ÛºÍÑõ»¯Ì¬
ÒѾÓÐ1È˻ظ´
½ËտƼ¼´óѧ2026ÄêÕÐÆ¸ÆôÊÂ
ÒѾÓÐ1È˻ظ´
International Journal of NanoscienceÊôÓÚÖпÆÔº4ÇøÂð£¿
ÒѾÓÐ0È˻ظ´
°Ä´óÀûÑÇÄÏÀ¥Ê¿À¼´óѧÁ¿×Óµã¿ÎÌâ×éÕÐÊÕ²©Ê¿Éú
ÒѾÓÐ0È˻ظ´
Ïã¸ÛÖÐÎÄ´óѧ£¨ÉîÛÚ£©2026ÄêÕÐÆ¸¹«¸æ
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÌÖÂÛG3¡¢G4¡¢MP2¡¢MP4¡¢DFTºÍñîºÏ²¨º¯Êý·½·¨·Ö±ðÓÃÓÚʲô¼ÆËã
ÒѾÓÐ3È˻ظ´
ʹÓÃMP2·½·¨ËãÁ½·Ö×Ó¸´ºÏÎïµ¥µãÄÜºÍÆµÂÊʱµÄlink108´íÎó
ÒѾÓÐ4È˻ظ´
DFT ScanÖ®ºóʹÓÃMP2¼ÆËãÄÜÁ¿£¬ÈçºÎ½¨Á¢ÅúÁ¿ÊäÈëÎļþ£¿
ÒѾÓÐ6È˻ظ´
Äܲ»ÄÜÓÃb3lypËãÄÜÁ¿£¬ÓÃmp2ËãBSSEÄØ£¿
ÒѾÓÐ3È˻ظ´
ÇëÎÊÓÐÄĸöÃâ·ÑÈí¼þÄܼÆËãmp2½âÎöƵÂÊ£¿
ÒѾÓÐ3È˻ظ´
¸ß˹¼ÆËãÖм¸ÖÖÄÜÁ¿µÄÇø±ð
ÒѾÓÐ8È˻ظ´
MP2ÔÚPCMÏÂÈõÏ໥×÷ÓÃÄÜÁ¿É¨Ãè³öÏÖÌøÔ¾
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚUGBSºÍANO-RCCÓÃÔÚDKH¼ÆËãµÄ¾«¶È
ÒѾÓÐ6È˻ظ´
¡¾ÌÖÂÛ¡¿ÓÃgaussian½øÐÐSCS-mp2¼ÆËã
ÒѾÓÐ12È˻ظ´
5Â¥2011-01-08 01:32:00
¡ï
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡ 2011-01-07 18:23:04
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡ 2011-01-07 18:23:04
| Ò»°ã¶øÑÔMP2ÊDZȽϺÏÀíµÄ£¬²»¹ý¼ÆËãµÄʱºò²ÎÊýûºÏÀíÉèÖûᵼÖ³ö´í£¬¶àÊÔÊÔÆäËû²ÎÊý |
2Â¥2011-01-07 13:13:54
3Â¥2011-01-07 18:15:09
ronnie5031(½ð±Ò+2):thanks 2011-01-08 10:49:48
ronnie5031(½ð±Ò+1): 2011-04-28 11:34:52
ronnie5031(½ð±Ò+1): 2011-04-28 11:34:52
|
A MP2 job will get HF energy, E(HF), and wavefunction first, then get the second order correction to the energy,E(2), so E(MP2)= E(HF) + E(2). HF energy is first order energy,E(HF)=E(0)+E(1) and HF wavefunction is zeroth order wavefunction. |
4Â¥2011-01-08 01:10:55









»Ø¸´´ËÂ¥
20