| ²é¿´: 896 | »Ø¸´: 4 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
cherishÃȶùгæ (³õÈëÎÄ̳)
|
[ÇóÖú]
ÐÂÊÖÇóÖúʹÓÃgamess×ö³õ²Â ÒÑÓÐ1È˲ÎÓë
|
||
|
»ù×éaug-cc-pVQZ²âÊÔï®Ô×Ó£¬Õý³£Ó¦¸ÃÓÐ105¸ö·Ö×Ó¹ìµÀ£¬ÓÃÉú³ÉµÄÁÙʱÎļþ.datÖеÄ$VEC×ö³õ²Â£¬¿ÉÊÇΪʲôֻÓÐ104¸ö¹ìµÀ£¬ÕâÑù×ö³öÀ´µÄÄÜÁ¿¾ÍÓÐÎÊÌâ¡£¸½ÊäÈëÎļþºÍ.dat¡£¿ÉÒÔ¼Óʲô¹Ø¼ü×Ö³öÀ´105¸ö·Ö×Ó¹ìµÀÂð ·¢×ÔСľ³æAndroid¿Í»§¶Ë |
» ²ÂÄãϲ»¶
ËÕÖݿƼ¼´óѧ ÎïÀíѧרҵ ½ÓÊÕµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
ËÕÖݿƼ¼´óѧ ÎïÀíѧרҵ ½ÓÊÕµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ265È˻ظ´
¸ßЧ΢ÄÉÃ×´¢ÄܲÄÁÏÓë²úÒµ»¯ÍƽøÊµÑéÊÒ ËÕÖÝ ÕÐÊÕ˶ʿÑо¿Éú£¨º¬µ÷¼Á£©
ÒѾÓÐ0È˻ظ´
ËÕÖݿƼ¼´óѧ ÎïÀíѧרҵ ½ÓÊÕµ÷¼Á
ÒѾÓÐ0È˻ظ´
ËÕÖݿƼ¼´óѧ ÎïÀíѧרҵ ½ÓÊÕµ÷¼ÁÉú
ÒѾÓÐ20È˻ظ´
ºÓÄÏũҵ´óѧ£¬»¯Ñ§Ñ§Ë¶£¬ÈýÂÖµ÷¼Á
ÒѾÓÐ1È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
paramecium86
°æÖ÷ (ÖøÃûдÊÖ)
- QCÇ¿Ìû: 5
- Ó¦Öú: 588 (²©Ê¿)
- ¹ó±ö: 0.01
- ½ð±Ò: 26428.6
- ºì»¨: 349
- Ìû×Ó: 2026
- ÔÚÏß: 1446.2Сʱ
- ³æºÅ: 2466443
- ×¢²á: 2013-05-16
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: Á¿×Ó»¯Ñ§
|
´«inputºÍoutputÉÏÀ´¿´¿´ ÎÒÊÔÁËÊÔ ÓÃaug-cc-pvqz»ù×éËãï®Ô×Ó¿ÉÒÔ¼ÆËãûÓÐÎÊÌâ ·¢×ÔСľ³æIOS¿Í»§¶Ë |
5Â¥2017-04-13 08:35:06
paramecium86
°æÖ÷ (ÖøÃûдÊÖ)
- QCÇ¿Ìû: 5
- Ó¦Öú: 588 (²©Ê¿)
- ¹ó±ö: 0.01
- ½ð±Ò: 26428.6
- ºì»¨: 349
- Ìû×Ó: 2026
- ÔÚÏß: 1446.2Сʱ
- ³æºÅ: 2466443
- ×¢²á: 2013-05-16
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: Á¿×Ó»¯Ñ§
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
|
ÊDz»ÊÇÓõÄÀϰ汾GAMESS£¨2016ÒÔǰµÄ°æ±¾£©£¿ GAMESSÒÔǰĬÈÏÊÇʹÓÃcartesian basis Ö±½ÓÉú³Ésymmetry-adapted linear combination (SALC) Ò²¾ÍÊÇMOsÕâ¸ö¹ý³ÌÖлáºöÂÔһЩoverlapºÜСµÄÏî¡£Õâ¸öÊÇÓÉQMTTOLÕâ¸öÃüÁî¿ØÖÆµÄ£¨Linear Dependence Threshold£©Ä¬ÈÏÊÇ10µÄ-6´Î·½¡£Ð¡ÓÚÕâ¸öthresholdµÄÏîÄ¿¶¼±»È¥µôÁË¡£±ÈÈçLiµÄ105¸öMOs¾ÍÓÐÒ»¸ö±»Ê¡ÂÔµôÁË¡£¿ÉÒÔ°ÑÕâ¸öÊý×Ö±äµÃ10µÄ -8 -10 Ö®ÀàµÄ°üº¬ËùÓеÄMOs¾ÍÐÐÁË ²»¹ý а汾£¨2016°æ£©Ï aug-cc-pvqzÊÇÇ¿ÖÆÓÃispher=1 Ñ¡ÏîµÄ¡£Ò²¾ÍÊÇÓÃspherical harmonic basis set¶ø²»ÊÇÖ±½ÓÓÃcartesian baest¡£ ÕâÑù×ܹ²Ö»ÓÐ85¸öMOs¡£ |
» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©
2Â¥2017-04-11 00:47:47
cherishÃȶù
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 98
- Ìû×Ó: 7
- ÔÚÏß: 2.9Сʱ
- ³æºÅ: 4442010
- ×¢²á: 2016-02-27
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
3Â¥2017-04-11 15:50:15
cherishÃȶù
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 98
- Ìû×Ó: 7
- ÔÚÏß: 2.9Сʱ
- ³æºÅ: 4442010
- ×¢²á: 2016-02-27
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
ÄãºÃ£¬ÄúÄÜÔÙ°ïÎÒ¿´Ò»ÏÂÕâ¸ö´íÎóÊÇÕ¦»ØÊÂô£¿ ÄÜÁ¿Ö»µü´úÁËÒ»²½£¬FAIL IN MATIVE ·¢×ÔСľ³æAndroid¿Í»§¶Ë |
4Â¥2017-04-12 13:43:25













»Ø¸´´ËÂ¥
cherishÃȶù
5