Znn3bq.jpeg
²é¿´: 1276  |  »Ø¸´: 6
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

yangwenpeng

гæ (ÕýʽдÊÖ)

[ÇóÖú] ÓÃPED¼ÆËã·ÖÎöÀ­Âü·å

ÇëÎÊһϣ¬ÓÃGaussian¿ÉÒÔ¼ÆËã·ÖÎöPEDô£¿ÎÒÊÇÀ­Âü·½Ïò£¬ÏëÓÃPED¶Ô·å½øÐÐһϹéÊô¡£Çë¸÷λ¸ßÊÖ¶à¶àÖ¸½Ì£¬²»Ê¤¸Ð¼¤¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

nwwolfchj

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

yangwenpeng: »ØÌûÖö¥ 2012-09-11 20:26:04
ÒýÓûØÌû:
4Â¥: Originally posted by yangwenpeng at 2012-09-05 09:25:04
ÊäÈëÎļþ£º
%mem=300MW
# opt freq=(raman,internal) cphf=rdfreq b3lyp/6-311++g(d,p) geom=connectivity

µç×Ó˵Ã÷²¿·Ö...

¿´Õâ¶ù http://hi.baidu.com/sobereva/item/1fb29cd491e5e3ba32db90df
5Â¥2012-09-06 10:18:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 7 ¸ö»Ø´ð

nwwolfchj

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
¼ÓÈë¹Ø¼ü´Ê freq=internal
2Â¥2012-09-05 06:08:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yangwenpeng

гæ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by nwwolfchj at 2012-09-05 06:08:24
¼ÓÈë¹Ø¼ü´Ê freq=internal

http://muchong.com/bbs/viewthread.php?tid=4632923ÎÒ¿´Õâ¸öÌû×ÓÁË£¬Ê¹ÓÃÕâ¸ö¹Ø¼ü´Ê£¬µ«ÊÇÎÒÏÖÔÚÒѾ­¼ÆËã³öÀ´ÁË£¬µ«ÊÇÔõô²é¿´½á¹û£¿
3Â¥2012-09-05 08:36:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yangwenpeng

гæ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by nwwolfchj at 2012-09-05 06:08:24
¼ÓÈë¹Ø¼ü´Ê freq=internal

ÊäÈëÎļþ£º
%mem=300MW
# opt freq=(raman,internal) cphf=rdfreq b3lyp/6-311++g(d,p) geom=connectivity

µç×Ó˵Ã÷²¿·Ö
4Â¥2012-09-05 09:25:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ³õÊÔ324 ÖÐҩѧ Ò»Ö¾Ô¸ÌìÖÐÒ½ Çóµ÷¼Á +3 ÀîµÄLucky 2026-04-10 3/150 2026-04-15 23:54 by ³ÂƤƤ
[¿¼ÑÐ] ҩѧÇóµ÷¼Á +12 à¶¹þ¼ÓÓÍ 2026-04-14 14/700 2026-04-15 23:49 by ³ÂƤƤ
[¿¼ÑÐ] ²ÄÁÏ299ר˶Çóµ÷¼Á +17 +21 2026-04-09 17/850 2026-04-15 17:20 by zs92450
[¿¼ÑÐ] 291Çóµ÷¼Á +7 ¹ØÒä±±. 2026-04-14 7/350 2026-04-15 14:39 by ºÚ¿Æ¼¼»¨¸ÚÑÒ
[¿¼ÑÐ] 279Çóµ÷¼Á +12 ÕÅ·¬ÇѲ»³´µ° 2026-04-11 12/600 2026-04-14 15:38 by zs92450
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +6 ban°àСÆß 2026-04-11 6/300 2026-04-14 14:06 by ¶ßÀ²AÃÎÖ»ÊǸöÃÎ
[¿¼ÑÐ] 297Çóµ÷¼Á +23 ORCHID1 2026-04-10 26/1300 2026-04-14 13:52 by ³ÂƤƤ
[¿¼ÑÐ] Çóµ÷¼Á +3 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 3/150 2026-04-14 01:00 by Íõ¬Bè±
[¿¼ÑÐ] Çóµ÷¼Á +12 Á§ÜÔÒ»¶¨Éϰ¶ 2026-04-10 13/650 2026-04-14 00:08 by Equinoxhua
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ331·Ö²ÄÁÏÇóµ÷¼Á +10 ÌìÏÂww 2026-04-09 11/550 2026-04-13 23:25 by pies112
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷½»»úеר˶Çóµ÷¼Á +9 ÇóÉϰ¶µÄСÍõ 2026-04-10 9/450 2026-04-13 16:08 by jiangguiquan11
[¿¼ÑÐ] 359Çóµ÷¼Á +5 θ¾·ÂÎÀÛÁË 2026-04-11 5/250 2026-04-11 19:55 by lbsjt
[¿¼ÑÐ] 085501»úеר˶ 302·Ö ²»ÌôרҵÇóµ÷¼Á +7 Íôij. 2026-04-09 7/350 2026-04-11 14:37 by luhong1990
[¿¼ÑÐ] 0854µ÷¼Á +5 ÒôÏñµêÌý»¨¹ÄÏ· 2026-04-10 5/250 2026-04-11 10:49 by qingpingzhu
[¿¼ÑÐ] ¹ã¶«Ê¡ 085601 329·ÖÇóµ÷¼Á +14 Eddieddd 2026-04-10 14/700 2026-04-11 09:58 by bljnqdcc
[¿¼ÑÐ] 281Çóµ÷¼Á +11 ¾õµÃºÃµÄ°É 2026-04-10 11/550 2026-04-11 09:35 by ÄæË®³Ë·ç
[¿¼ÑÐ] 263ÄÜÔ´¶¯Á¦×¨Ë¶Çóµ÷¼Á +3 ¼Ó´óºÅ·¹ºÐ´ü 2026-04-10 3/150 2026-04-10 22:23 by 286640313
[¿¼ÑÐ] 0858Çóµ÷¼Á 5+5 Gky09300550£¬ 2026-04-10 8/400 2026-04-10 19:13 by chemisry
[¿¼ÑÐ] Çóµ÷¼Á ²ÄÁÏÓ빤³Ì 324·Ö ר˶ +19 ôæôæÒ»ÊéÉú 2026-04-10 21/1050 2026-04-10 11:41 by wp06
[¿¼ÑÐ] ±¾¿ÆÎ÷¹¤´ó 0856 324Çóµ÷¼Á +10 wysyjs25 2026-04-09 11/550 2026-04-10 08:37 by 5268321
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û