| ²é¿´: 1477 | »Ø¸´: 1 | ||
mypoetessÒø³æ (³õÈëÎÄ̳)
|
[ÇóÖú]
Gaussian 09W µÄOpt¹Ø¼ü´ÊÏ£¬ReadFreezeºÍModRedundantÉèÖÃÎÞЧ
|
|
R.T.£¬ÎÒÔÚÄ£ÄâÖÐÐèÒªÓõ½²¿·ÖÓÅ»¯£¬¹Ì¶¨ÆäÖв¿·ÖÔ×ÓµÄ×ø±ê¡£ÏȺó²ÉÓÃÁËReadFreezeºÍModRedundant£¬½á¹ûÓÅ»¯ºóÎÒÔ±¾ÉèÖõĹ̶¨×ø±ê¶¼±»ÓÅ»¯ÁË¡£ Ϊ´ËÎÒ³¢ÊÔÁËÒ»¸öСµÄÀý×Ó£¬ÊäÈëÎļþÊÇÕâÑùµÄ£º %chk=D:\Program Files\Gaussian\G09W\IO\test_ReadFreeze0412.chk # HF/3-21G Opt=ReadFreeze test_ReadFreeze0412 0 1 C -1.83018877 -1.03773583 0.00000000 H -1.47353435 -2.04654584 0.00000000 H -1.47351593 -0.53333764 0.87365150 H -1.47351593 -0.53333764 -0.87365150 H -2.50018877 -1.03772265 0.00000000 atoms=5 ÏàÓ¦µÄ£¬ModRedundantÒ²ÓÃÏàͬµÄ³õÊ¼×ø±ê£¬¶ÔÓ¦µÄλÖýøÐÐÁËÉèÖᣠ½á¹ûÈÔÊÇ£º¹Ì¶¨µÄ5ºÅÔ×Ó×ø±êÈÔ±»ÓÅ»¯¡£ Çó¸ßÈ˰ïÖú£¬²»Ê¤¸Ð¼¤£¡ |
» ²ÂÄãϲ»¶
¹þ¶û±õÀí¹¤´óѧÎïÀíϵÕÐÊÕÎïÀíѧ¿¼Ñе÷¼Á
ÒѾÓÐ6È˻ظ´
0702Ò»Ö¾Ô¸¼ª´óBÇøÇóµ÷¼Á
ÒѾÓÐ5È˻ظ´
ÎïÀíѧIÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ169È˻ظ´
Çóµ÷¼Á
ÒѾÓÐ0È˻ظ´
0702Ò»Ö¾Ô¸¼ª´óBÇøÇóµ÷¼ÁÓÐÂÛÎÄ
ÒѾÓÐ0È˻ظ´
ÇëÎÊ»¹ÓÐûÓÐÓÃLatexдÎÄÕµÄС»ï°éÃÇ£¿
ÒѾÓÐ0È˻ظ´
¹âѧ¹¤³Ìѧ˶µ÷¼ÁÐÅÏ¢
ÒѾÓÐ31È˻ظ´
»¶Ó¼ÓÈë¿ÎÌâ×é
ÒѾÓÐ0È˻ظ´
É¢½ð±Ò£¬ÇóºÃÔË£¬×£ÃæÉÏ˳Àû£¡
ÒѾÓÐ65È˻ظ´
»ª¶«Ê¦·¶´óѧоƬÉè¼ÆÐìççÕæÊµË®Æ½Õ¦Ñù
ÒѾÓÐ1È˻ظ´
µ÷¼Á
ÒѾÓÐ0È˻ظ´
Ð¡Ð¡Óæyu
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1078.2
- É¢½ð: 35
- Ìû×Ó: 147
- ÔÚÏß: 62.2Сʱ
- ³æºÅ: 3735516
- ×¢²á: 2015-03-13
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
2Â¥2017-06-20 15:16:05













»Ø¸´´ËÂ¥
40