| ²é¿´: 920 | »Ø¸´: 3 | |||
ÒÁµãÈôÌì½ð³æ (СÓÐÃûÆø)
|
[ÇóÖú]
²»Í¬µÄCore treatment¡£
|
| ÓÅ»¯µÄʱºòÑ¡Ôñ¡°All electron¡±ºÍ¡°DFT semi-core pseudopotential¡±£¬Á½ÖÖÑ¡ÔñÓÅ»¯ºóµÄÄÜÁ¿²îÖµ·Ç³£´ó£¬ÊÇÕâÁ½ÖÖCore treatmentµÄ¹ØÏµÃ´£¿ |
» ²ÂÄãϲ»¶
0854Çóµ÷¼Á
ÒѾÓÐ9È˻ظ´
²ÄÁϹ¤³ÌרҵÈÕÓïÉúÇóµ÷¼Á
ÒѾÓÐ6È˻ظ´
071000ÉúÎïѧ£¬Ò»Ö¾Ô¸ÉîÛÚ´óѧ296·Ö£¬Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
µ÷¼Á
ÒѾÓÐ5È˻ظ´
±¾¿ÆÖ£ÖÝ´óѧ£¬Ò»Ö¾Ô¸»ª¶«Ê¦·¶´óѧ282Çóµ÷¼Á
ÒѾÓÐ12È˻ظ´
Ò»Ö¾Ô¸211£¬»¯Ñ§Ñ§Ë¶£¬310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á
ÒѾÓÐ8È˻ظ´
»¯¹¤Ñ§Ë¶ 285Çóµ÷¼Á
ÒѾÓÐ14È˻ظ´
312Çóµ÷¼Á
ÒѾÓÐ17È˻ظ´
ÉúÎïµ÷¼Á
ÒѾÓÐ6È˻ظ´
Ò»Ö¾Ô¸¹þ¹¤´ó£¬³õÊÔ329£¬Çó»·¾³¿ÆÑ§Ó빤³Ìµ÷¼Á£¡
ÒѾÓÐ9È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÇóÖú΢Æ×Êý¾Ý£¬Ð»Ð»
ÒѾÓÐ3È˻ظ´
ACE index and chao index
ÒѾÓÐ10È˻ظ´
¼¸ºÎÓÅ»¯¾µä²Ù×÷
ÒѾÓÐ14È˻ظ´
Ãâ·ÑרҵÁ¿×Ó»¯Ñ§Èí¼þTURBOMOLE
ÒѾÓÐ12È˻ظ´
Ë®´¦ÀíÖÐÓ¢¶ÔÕÕÂÛÎļ±Çó
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿Çë½Ì£ºÓÃMS¶Ô¸»ÀÕÏ©½øÐÐGGA¼¸ºÎÓÅ»¯Ê±core treatment¸ÃÈçºÎÉèÖÃѽ? tabindex=
ÒѾÓÐ3È˻ظ´
¡¾·ÖÏí¡¿MS¾§Ì彨ģ»ù±¾·½·¨£¨ÍÅ´ØÄ£ÐÍ£©
ÒѾÓÐ36È˻ظ´
¡¾×ÊÔ´¡¿µ±ÈéÏÙ°©·¢Éú×ªÒÆÊ±£¬Ö×ÁöÉúÎïÌØÐÔÈçER,PR,HER2¿ÉÄÜ·¢Éú¸Ä±ä
ÒѾÓÐ5È˻ظ´
iamikaruk
ľ³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 11 (СѧÉú)
- ½ð±Ò: 4950.3
- É¢½ð: 118
- ºì»¨: 76
- Ìû×Ó: 1362
- ÔÚÏß: 543.8Сʱ
- ³æºÅ: 1315985
- ×¢²á: 2011-06-05
- רҵ: ÎÞ»ú·Ç½ðÊôÀàµç½éÖÊÓëµç½â
¡ï ¡ï
identation: ½ð±Ò+2, лл»ØÌû½»Á÷£¡ 2013-09-07 07:02:17
identation: ½ð±Ò+2, лл»ØÌû½»Á÷£¡ 2013-09-07 07:02:17
|
ÊÇÒòΪ²ÉÓÃØÍÊÆµÄÔµ¹Ê ×¢Òâ¡°Norm-conserving pseudopotentials are derived from an atomic reference state, requiring that the pseudo- and all-electron valence eigenstates have the same energies and amplitude (and thus density) outside a chosen core cutoff radius¡± |

2Â¥2013-09-07 04:48:00
identation
½ð³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 16
- Ó¦Öú: 46 (СѧÉú)
- ¹ó±ö: 2.516
- ½ð±Ò: 253.4
- É¢½ð: 2603
- ºì»¨: 44
- Ìû×Ó: 1283
- ÔÚÏß: 500.5Сʱ
- ³æºÅ: 842155
- ×¢²á: 2009-09-06
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
3Â¥2013-09-07 07:04:01
dxcharlary
ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)
-

ר¼Ò¾Ñé: +83 - 1STÇ¿Ìû: 2
- Ó¦Öú: 251 (´óѧÉú)
- ½ð±Ò: 10424.6
- É¢½ð: 155
- ºì»¨: 65
- Ìû×Ó: 3137
- ÔÚÏß: 757.6Сʱ
- ³æºÅ: 936718
- ×¢²á: 2010-01-04
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
4Â¥2013-09-07 07:23:23














»Ø¸´´ËÂ¥