²é¿´: 1086  |  »Ø¸´: 7
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

Xelnagaa

гæ (³õÈëÎÄ̳)

[½»Á÷] Óлú´ó·Ö×ÓÓÃʲôÃܶȷºº¯±È½ÏºÃ£¿ ÒÑÓÐ3È˲ÎÓë

֮ǰÎÒ½Ó´¥¹ýÒ»µãGaussian09,×î½üÔÚÓÃADF×öÓлú´ó·Ö×ӵļ¸ºÎÓÅ»¯£¬ÇëÎÊÓÃÄÄÖÖÃܶȷºº¯±È½ÏºÏÊÊ£¿ÁíÍâÎÒ¿´tutorial·¶ÀýÓÃLDA£¬LDAÔÚ¸ß˹ÀïÊÇûÓеģ¬ÕâÒ²ÊÇÒ»ÖÖÃܶȷºº¯Â𣿴ó·Ö×Ó¿ÉÒÔÓÃËüÂð£¿
ÐÂÈ˹òÇó¸÷λ´óÉñ½â´ð£¡
ллÁË£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

smutao

½û³æ (ÖøÃûдÊÖ)

¡ï
ÔÂÖ»À¶: ½ð±Ò+1, ¹ÄÀø½»Á÷£¡ 2014-07-22 18:54:04
±¾ÌûÄÚÈݱ»ÆÁ±Î

4Â¥2014-07-21 23:13:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

lao7

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÔÂÖ»À¶: ½ð±Ò+2, ÖµµÃÌÖÂÛ¡£ 2014-07-08 16:00:41
ʲôÑùµÄ´ó·Ö×Ó£¿Òª¿¼²ìʲô×÷Óã¿Ò»°ëÊÇÃܶȷºº¯Êý£¬µ«ÆÕͨ·ºº¯Êý¶ÔÈõÁ¦ÓÅ»¯²¢²»ºÃ£¬¼¸Ê®¸öÔ­×Ó£¬ÓÃ50GÄڴ棬32ºËÐľͺķÑÒ»ÖܵÄʱ¼ä£¬ÀýÈçDFT£¬ÏµÄWB97XDÓÅ»¯´øÓÐÈõÁ¦µÄ·Ö×ӽṹ£¬µ°°×ÖÊ¡¢DNAµÈ¡£µ«ºÜºÄʱ¼ä¡£
    Èç¹û²»¿¼ÂÇÈõÁ¦£¬¿ÉÒÔÓÃb3lyp, »ù×éÑ¡ÓÃ6-31G¼´¿É¡£
2Â¥2014-07-01 23:26:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qinqs

Í­³æ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
2Â¥: Originally posted by lao7 at 2014-07-01 23:26:25
ʲôÑùµÄ´ó·Ö×Ó£¿Òª¿¼²ìʲô×÷Óã¿Ò»°ëÊÇÃܶȷºº¯Êý£¬µ«ÆÕͨ·ºº¯Êý¶ÔÈõÁ¦ÓÅ»¯²¢²»ºÃ£¬¼¸Ê®¸öÔ­×Ó£¬ÓÃ50GÄڴ棬32ºËÐľͺķÑÒ»ÖܵÄʱ¼ä£¬ÀýÈçDFT£¬ÏµÄWB97XDÓÅ»¯´øÓÐÈõÁ¦µÄ·Ö×ӽṹ£¬µ°°×ÖÊ¡¢DNAµÈ¡£µ«ºÜºÄʱ¼ä¡£
...

ÇëÎÊ£¬gaussianÓÅ»¯´ó·Ö×Ó£¨°ËÊ®¸öÇáÔ­×Ó£©µÄʱºòÊÇÓÃĬÈÏÊÕÁ²±ê×¼Â룿лл£¡ÎÒ¼ÆËãµÄʱºò£¬Á¦ÄÜ´ïµ½ÊÕÁ²±ê×¼£¬µ«×î´óÎ»ÒÆÒ»Ö±´ò²»µ½ÊÕÁ²±ê×¼
ÔÚСľ³æ£¬Óë´ó¼ÒÒ»Æð½ø²½
3Â¥2014-07-21 20:41:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lao7

½ð³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
3Â¥: Originally posted by qinqs at 2014-07-21 20:41:19
ÇëÎÊ£¬gaussianÓÅ»¯´ó·Ö×Ó£¨°ËÊ®¸öÇáÔ­×Ó£©µÄʱºòÊÇÓÃĬÈÏÊÕÁ²±ê×¼Â룿лл£¡ÎÒ¼ÆËãµÄʱºò£¬Á¦ÄÜ´ïµ½ÊÕÁ²±ê×¼£¬µ«×î´óÎ»ÒÆÒ»Ö±´ò²»µ½ÊÕÁ²±ê×¼...

ÎÒ³ö²îÁË£¬²Å»ØÀ´¿´µ½¡£
    ÓÃĬÈϾÍÐУ¬Èç¹û½ö½öÊÇÊÕÁ²£¬ÓÐЩ×÷ÕßֻҪǰÁ½¸öÊÕÁ²¾ÍÐÐÁË£¬ºóÁ½¸öÊÕÁ²²»ÁË¡£Èç¹ûÏë¶¼ÊÕÁ²£¬°ÑÊÕÁ²±ê×¼·Å¿í¼´¿É¡£¸öÈ˾­Ñ飬ǰÁ½¸öÊÕÁ²¾ÍÐУ¬ÓÐʱºòÒªºóÁ½¸öÇ¿ÖÆÊÕÁ²£¬ºÜÈÝÒ×±¨´í¡£
5Â¥2014-07-26 11:33:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼²©] »·¾³ÁìÓòÈ«¹úÖØµãʵÑéÊÒÕÐÊÕ²©Ê¿1-2Ãû +3 QGZDSYS 2026-03-13 3/150 2026-03-18 00:13 by PY-Hzb
[¿¼ÑÐ] 070300»¯Ñ§319Çóµ÷¼Á +4 ½õÀð0909 2026-03-17 4/200 2026-03-17 18:21 by ÖØ¿ÆÐ¡°ÔÍõ
[¿¼ÑÐ] 326Çóµ÷¼Á +5 Éϰ¶µÄСÆÏ 2026-03-15 6/300 2026-03-17 17:26 by ruiyingmiao
[¿¼ÑÐ] ±¾ÈË¿¼085602 »¯Ñ§¹¤³Ì ר˶ +16 ²»ÖªµÀ½Ðʲô£¡ 2026-03-15 18/900 2026-03-17 17:05 by ruiyingmiao
[¿¼ÑÐ] 290Çóµ÷¼Á +6 ¿×Ö¾ºÆ 2026-03-12 11/550 2026-03-17 14:41 by ÖÜÖÛÖÛ77
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶µ÷¼Á +5 heming3743 2026-03-16 5/250 2026-03-17 14:03 by Ó¸ÒÌ«¼àÍõ¹«¹«
[¿¼ÑÐ] ²ÄÁÏר˶274Ò»Ö¾Ô¸ÉÂÎ÷ʦ·¶´óѧÇóµ÷¼Á +5 Ñ¦ÔÆÅô 2026-03-13 5/250 2026-03-17 10:15 by Sammy2
[ÂÛÎÄͶ¸å] ÓÐûÓдóÀз¢Ð¡ÂÛÎÄÄÜ´øÎÒ¸ö¶þ×÷ +3 ÔöÈñ©ÈË 2026-03-17 4/200 2026-03-17 09:26 by xs74101122
[¿¼ÑÐ] ¶«ÄÏ´óѧ364Çóµ÷¼Á +5 JasonYuiui 2026-03-15 5/250 2026-03-16 21:28 by ľ¹Ï¸à
[¿¼ÑÐ] 304Çóµ÷¼Á +4 ahbd 2026-03-14 4/200 2026-03-16 16:48 by ÎҵĴ¬Îҵĺ£
[¿¼ÑÐ] 304Çóµ÷¼Á +3 ÂüÊâ2266 2026-03-14 3/150 2026-03-16 16:39 by houyaoxu
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +3 ºôºô£¿~+123456 2026-03-14 3/150 2026-03-14 16:53 by WTUChen
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó²ÄÁÏ324·ÖÇóµ÷¼Á +5 ãÆÐñ¶« 2026-03-14 5/250 2026-03-14 14:53 by ľ¹Ï¸à
[¿¼ÑÐ] 0856²ÄÁÏÓ뻯¹¤301Çóµ÷¼Á +5 ÞÈÊø¹â 2026-03-13 5/250 2026-03-13 22:00 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 315Çóµ÷¼Á +9 СÑòСÑò_ 2026-03-11 10/500 2026-03-13 21:13 by SXNUÀîÀÏʦ
[¿¼ÑÐ] 329Çóµ÷¼Á +3 miaodesi 2026-03-12 4/200 2026-03-13 20:53 by 18595523086
[¿¼ÑÐ] ²ÄÁϹ¤³Ìµ÷¼Á +4 ßäßä¿Õ¿Õ 2026-03-11 4/200 2026-03-13 19:57 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸211»¯Ñ§Ñ§Ë¶310·ÖÇóµ÷¼Á +8 ŬÁ¦·Ü¶·112 2026-03-12 9/450 2026-03-13 15:41 by JourneyLucky
[¿¼ÑÐ] 328»¯¹¤×¨Ë¶Çóµ÷¼Á +4 ¡££¬¡££¬¡££¬¡£i 2026-03-12 4/200 2026-03-13 14:44 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û