±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2252  |  »Ø¸´: 7

Voland

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] MultiwfnÈçºÎ²ÅÄܵ÷³öCastepºÍDMol3¹ØÓÚÖÜÆÚÐԽṹËù¼ÆËã³öµÄ²¨º¯Êý£¿

ÈçÌ⣬Èç¹ûÄÜÖ±½ÓÌáÈ¡Æ½Ãæ²¨º¯Êý×îºÃÁË¡­¡­Èç¹û²»ÄÜ£¬Èç¹ûÓÃMultiwfnÑо¿ÖÜÆÚÐԽṹµÄ²¨º¯Êý£¬ÊDz»ÊÇÖ»ÄÜÓÃGaussianµÄPBC¹Ø¼ü×ÖÁËÄØ£¨ËäÈ»Ìý˵GaussianµÄPBCºÜ²»ºÃÓã©£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

¡ï ¡ï
gmy1990: ½ð±Ò+2 2014-05-08 02:07:39
ÕâÑùµÄÇé¿ö½¨Òé¿ÉÒÔÊÔÊÔcheck2xsf¹¤¾ßXCrySDenÀ´·ÖÎöCASTEP£¬http://muchong.com/bbs/viewthread.php?tid=5406515¡£Dmol3³ýÁËMSÔÝʱûÓÐÏֳɵķÖÎö³ÌÐò°É¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
2Â¥2014-05-08 01:10:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sobereva

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ


¡ï ¡ï
gmy1990: ½ð±Ò+2 2014-05-08 20:46:51
Dmol3ÓõÄÊÇÊýÖµ»ù×飬²»¿ÉÄÜÖ§³Ö¡£Ö§³Öcastep¡¢VASPµÈÆ½Ãæ²¨³ÌÐòÔòÊdz¤Ô¶¹æ»®¡£ÔÚ´Ë֮ǰ¿ÉÄÜ»áÏÈÖ§³Öcrystal
²»¹ý»ùÓÚdmol3²úÉúµÄgrdÎļþ£¨»òÂ¥Éϵķ½Ê½¶ÔCASTEPµÄÊä³ö¾­Ä³Ð©×ª»¯µÃµ½µÄcubeÎļþ£©¼Ç¼µÄµç×ÓÃܶȸñµãÊý¾Ý£¬»¹ÊÇ¿ÉÒÔ×öÉÙÊý·ÖÎöµÄ£¬ÖîÈçµç×ÓÃܶȵÄÅè·ÖÎö¡¢»æÖƵçºÉ×ªÒÆÇúÏß
3Â¥2014-05-08 02:54:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Voland

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by sobereva at 2014-05-08 02:54:45
Dmol3ÓõÄÊÇÊýÖµ»ù×飬²»¿ÉÄÜÖ§³Ö¡£Ö§³Öcastep¡¢VASPµÈÆ½Ãæ²¨³ÌÐòÔòÊdz¤Ô¶¹æ»®¡£ÔÚ´Ë֮ǰ¿ÉÄÜ»áÏÈÖ§³Öcrystal
²»¹ý»ùÓÚdmol3²úÉúµÄgrdÎļþ£¨»òÂ¥Éϵķ½Ê½¶ÔCASTEPµÄÊä³ö¾­Ä³Ð©×ª»¯µÃµ½µÄcubeÎļþ£©¼Ç¼µÄµç×ÓÃܶȸñ ...

ллÄúµÄ»Ø¸´£¬ÔÚ´ËÎÒÏëÔÙÇë½Ìһϣ¬GaussianµÄPBC¹Ø¼ü×Ö£¬¼ÆËã³öÀ´µÄ²¨º¯Êý£¬Ò²ÊÇÆ½Ã沨º¯ÊýÂð£¿
Yağma£¡Yağma£¡Yağma£¡
4Â¥2014-05-08 12:31:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sobereva

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ


¡ï ¡ï
gmy1990: ½ð±Ò+2 2014-05-08 20:47:31
ÒýÓûØÌû:
4Â¥: Originally posted by Voland at 2014-05-08 12:31:12
ллÄúµÄ»Ø¸´£¬ÔÚ´ËÎÒÏëÔÙÇë½Ìһϣ¬GaussianµÄPBC¹Ø¼ü×Ö£¬¼ÆËã³öÀ´µÄ²¨º¯Êý£¬Ò²ÊÇÆ½Ã沨º¯ÊýÂð£¿...

²»ÊÇ¡£Ô­ÀíÉÏ£¬×öPBC¼ÆËã¿ÉÒÔÓÃÆ½Ã沨¡¢¸ß˹º¯Êý¡¢STO¡¢¶àÏîʽµÈ¸÷ÖÖ»ùº¯ÊýÉõÖÁÖ±½Ó»ùÓÚÊýÖµ¸ñµãÇó½â¡£¸ß˹³ÌÐòµÄPBCÊÇ»ùÓÚ¸ß˹º¯ÊýÀ´ËãµÄ£¬ÕâÊÇΪʲô¸ß˹³ÌÐòµÄPBCÊÇÖ±½Ó±»MultiwfnÖ§³ÖµÄ¡£Ä¿Ç°MultiwfnÖ§³ÖµÄ»ùº¯ÊýÒ²Ö»Óиß˹º¯Êý£¬ÕâÒ²ÕýÊǾø´ó¶àÊýÁ¿»¯³ÌÐòËùÓõÄÀàÐÍ¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

5Â¥2014-05-08 15:13:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Voland

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2014-05-08 01:10:14
ÕâÑùµÄÇé¿ö½¨Òé¿ÉÒÔÊÔÊÔcheck2xsf¹¤¾ßXCrySDenÀ´·ÖÎöCASTEP£¬http://muchong.com/bbs/viewthread.php?tid=5406515¡£Dmol3³ýÁËMSÔÝʱûÓÐÏֳɵķÖÎö³ÌÐò°É¡£

ллÄú£¬Äú˵µÄÄǸö¹¤¾ßÎÒÊÔ¹ý£¬²»¹ýºÃÏñÈçÂ¥ÏÂËù˵£¬ÄÜ·ÖÎöµÄ¶«Î÷ÓÐÏÞ£¬Òò´ËÔÚ¿¼ÂÇÊÇ·ñ¿ÉÒÔÖ±½Ó´ÓlogÎļþÌáÈ¡²¨º¯Êý³öÀ´£¬²»¹ý¿´À´MSÕâÖÖÉÌÒµÈí¼þ£¬ÊÜÏÞÖÆµÄµØ·½»¹ÕæµÄ²»ÉÙ¡£
Yağma£¡Yağma£¡Yağma£¡
6Â¥2014-05-08 16:10:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Voland

½ð³æ (СÓÐÃûÆø)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
5Â¥: Originally posted by sobereva at 2014-05-08 15:13:24
²»ÊÇ¡£Ô­ÀíÉÏ£¬×öPBC¼ÆËã¿ÉÒÔÓÃÆ½Ã沨¡¢¸ß˹º¯Êý¡¢STO¡¢¶àÏîʽµÈ¸÷ÖÖ»ùº¯ÊýÉõÖÁÖ±½Ó»ùÓÚÊýÖµ¸ñµãÇó½â¡£¸ß˹³ÌÐòµÄPBCÊÇ»ùÓÚ¸ß˹º¯ÊýÀ´ËãµÄ£¬ÕâÊÇΪʲô¸ß˹³ÌÐòµÄPBCÊÇÖ±½Ó±»MultiwfnÖ§³ÖµÄ¡£Ä¿Ç°MultiwfnÖ§³ÖµÄ»ù ...

·Ç³£¸ÐлÄúµÄ»Ø¸´
Yağma£¡Yağma£¡Yağma£¡
7Â¥2014-05-08 16:11:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

¡ï ¡ï
gmy1990: ½ð±Ò+2 2014-05-08 20:47:54
ÒýÓûØÌû:
6Â¥: Originally posted by Voland at 2014-05-08 16:10:06
ллÄú£¬Äú˵µÄÄǸö¹¤¾ßÎÒÊÔ¹ý£¬²»¹ýºÃÏñÈçÂ¥ÏÂËù˵£¬ÄÜ·ÖÎöµÄ¶«Î÷ÓÐÏÞ£¬Òò´ËÔÚ¿¼ÂÇÊÇ·ñ¿ÉÒÔÖ±½Ó´ÓlogÎļþÌáÈ¡²¨º¯Êý³öÀ´£¬²»¹ý¿´À´MSÕâÖÖÉÌÒµÈí¼þ£¬ÊÜÏÞÖÆµÄµØ·½»¹ÕæµÄ²»ÉÙ¡£...

¶Ô£¬Ã»°ì·¨£¬Xcrysden±¾ÉíÒ²ºÜ·ÖÎö¹¦ÄÜÓÐÏÞ£¬MultiwfnÓ¦¸ÃÊDz¨º¯Êý·ÖÎöÊÖ¶Î×î¶àµÄ³ÌÐòÁ˰ɣ¬Èç¹ûÄÜÖ§³ÖÆ½Ãæ²¨³ÌÐòÄǾÍÌ«ºÃÁË¡£ÏÞÖÆ²»Ö¹ÔÚ½á¹û·ÖÎö£¬¾ÍÁ¬Ïë¼Ó¸öXC functional»òÕßÈ¥ÐÞÕýʲôҲû°ì·¨¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
8Â¥2014-05-08 16:33:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Voland µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 287·ÖÇóµ÷¼Á ÓÐרÀû¹ú½±Ò»Ö¾Ô¸¹þ¹¤´ó085406 +4 °×Ò׳½ 2026-04-06 5/250 2026-04-06 21:31 by à£à£à£0119
[¿¼ÑÐ] 070300»¯Ñ§279Çóµ÷¼Á +16 ¹þ¹þ¹þ^_^ 2026-03-31 19/950 2026-04-06 14:14 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ¿¼ÑÐÉúÎïÓëÒ½Ò©µ÷¼Á +8 Ìúº©º©123425 2026-03-31 9/450 2026-04-06 12:52 by lys0704
[¿¼ÑÐ] »¯Ñ§357·Ö£¬¿¼Ñе÷¼Á +11 .Starry. 2026-04-04 12/600 2026-04-06 06:28 by houyaoxu
[¿¼ÑÐ] 085602µ÷¼Á ³õÊÔ×Ü·Ö335 +9 19123253302 2026-04-05 9/450 2026-04-06 06:14 by houyaoxu
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©086000µ÷¼ÁÒ»Ö¾Ô¸Î÷±±Å©ÁÖ320·Ö +3 ÃÀÃÀŮʿ 2026-04-03 3/150 2026-04-05 21:55 by ѧԱ8dgXkO
[¿¼ÑÐ] Çóµ÷¼Á +7 ÕÅ.1 2026-04-05 7/350 2026-04-05 20:40 by à£à£à£0119
[¿¼ÑÐ] ±¾¿Æ211 ·ÖÊý293ÇëÇóµ÷¼Á +4 Á«²Ë¾ÍÊÇź°É 2026-04-01 4/200 2026-04-04 22:32 by hemengdong
[¿¼ÑÐ] 320Çóµ÷¼Á +3 Ò»ÑùÔ² 2026-04-04 3/150 2026-04-04 22:29 by à£à£à£0119
[¿¼ÑÐ] Çóµ÷¼Á +4 êɹ¦? 2026-04-03 4/200 2026-04-04 21:58 by hemengdong
[¿¼ÑÐ] 342Çóµ÷¼Á +3 Liang7111 2026-04-04 5/250 2026-04-04 19:47 by dongzh2009
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬ÇóÉúÎïѧµ÷¼Á£¬326·Ö +6 Áõīī 2026-04-04 6/300 2026-04-04 19:44 by ÌÆãå¶ù
[¿¼ÑÐ] »¯¹¤Çóµ÷¼Á +11 ÀóÏã֥ʿҬÄÌ 2026-04-03 11/550 2026-04-03 22:06 by à£à£à£0119
[¿¼ÑÐ] ½»Í¨ÔËÊ俼ÊÔ264·ÖÇ󹤿Ƶ÷¼Á +4 jike777 2026-04-02 4/200 2026-04-02 21:53 by zllcz
[¿¼ÑÐ] 285Çóµ÷¼Á +14 AZMK 2026-04-02 14/700 2026-04-02 15:54 by ÉϾÅÌìÀ¿Ô£¨ºÃÔ
[¿¼ÑÐ] 275ѧ˶081000·þ´Óµ÷¼Áµ½ÆäËûרҵ£¬±£²»×¡±¾×¨ÒµÁË +7 һֻССˮţ 2026-04-02 8/400 2026-04-02 14:23 by alice-2022
[¿¼ÑÐ] 348Çóµ÷¼Á +6 ÎâÑå׿24k 2026-04-02 6/300 2026-04-02 14:07 by ¸øÄãÄã×¢ÒâÐÝÏ¢
[¿¼ÑÐ] 298ÇóBÇøµ÷¼Á +4 zzz£¬£¬r 2026-04-02 5/250 2026-04-02 12:17 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +12 Ò»ÑùYWY 2026-04-01 12/600 2026-04-02 00:21 by °ÙÃë¹âÄê
[¿¼ÑÐ] 311Çóµ÷¼Á +10 ÀîÜÆÐÂ1 2026-03-31 10/500 2026-04-01 14:38 by chenqifeng666
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û