±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1224  |  »Ø¸´: 3
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

zhangfq7112

Òø³æ (ÕýʽдÊÖ)


[½»Á÷] ¡¾ÇóÖú¡¿ADF ƵÂʼÆËãÎÊÌ⣡

ÇëÎʸ÷λ´óÏÀ£¬ADF¼ÆËãÆµÂÊʱ£¬Õ¦Ö±½Ó´Ó*.t21¶ÁÈëÓÅ»¯ºóµÄ×ø±ê£¿»òÕßÓÅ»¯ºó½Ó×ÅËãÆµÂÊ£¿
лл£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

syding1531

Òø³æ (³õÈëÎÄ̳)


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Ê×ÏÈÄãÒª±£´æºÃÓÅ»¯µÄÎļþ ±ÈÈç H2O.t21
Èç¹ûÄ㻹±£´æÁË Ô­×Ófragment£¬Èç H.t21, O.t21
ÄÇôÄã¿ÉÒÔÑ¡ÓÃRestart¹¦ÄÜ¡£

$ADFBIN/adf < title Frequency Calculations

Atoms
...
End
Restart H2O.t21

Fragments
H t21.H
O t21.O
End

ExactDensity
XC
End
AnalyticalFreq
End
End input
eor
4Â¥2011-09-14 06:18:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

lipeng87

ľ³æ (СÓÐÃûÆø)


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÔÚ½øÐм¸ºÎÓÅ»¯µÄʱºò£¬ÔÚÆäÑ¡ÏîÖоÍÓÐÒ»¸ö¶àÑ¡¿òafter optimization calculator frequencies£¬Ñ¡Öкó¿ÉÒÔ¼¸ºõÓÅ»¯ºó½ô½Ó×ÅËãÆµÂÊ
2Â¥2011-07-14 17:09:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lipeng87

ľ³æ (СÓÐÃûÆø)


¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990(½ð±Ò+3): 2011-07-19 19:05:47
Ò²¿ÉÒÔÔÚ.runÎļþÖмӹؼü×ÖÀ´ÊµÏÖÓÅ»¯¹ýºóÀ´¼ÆËãÆµÂÊ
GEOMETRY
    optim Cartesian
END

AnalyticalFreq
End
3Â¥2011-07-19 16:47:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 329Çóµ÷¼Á +8 ÐÇÒ°? 2026-03-26 8/400 2026-03-30 13:41 by chemdavid
[˶²©¼ÒÔ°] Çóµ÷¼Á Óлú»¯Ñ§¿¼ÑÐ356·Ö +10 Nadiums 2026-03-25 11/550 2026-03-30 11:56 by yjolah
[¿¼ÑÐ] »¯Ñ§¹¤³Ì085602 305·ÖÇóµ÷¼Á +25 RichLi_ 2026-03-25 25/1250 2026-03-30 11:02 by klasasda
[¿¼ÑÐ] Çóµ÷¼Á +6 ¼Ò¼Ñ¼Ñ¼Ñ¼Ñ¼Ñ 2026-03-29 6/300 2026-03-30 06:48 by zhyzzh
[¿¼ÑÐ] 085600 286·Ö ²ÄÁÏÇóµ÷¼Á +10 ÂéÀ±öÏÓã 2026-03-27 11/550 2026-03-29 21:52 by nanaliuyun
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³ÌÇóµ÷¼Á +6 ÉîVËÞÉá°É 2026-03-29 6/300 2026-03-29 20:51 by ÌÆãå¶ù
[¿¼ÑÐ] 330·ÖÇóµ÷¼Á +5 qzenlc 2026-03-29 5/250 2026-03-29 07:37 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª±±µçÁ¦´óѧÄܶ¯×¨Ë¶£¬293£¬Çóµ÷¼Á +3 15537177284 2026-03-23 5/250 2026-03-28 16:11 by xxxsssccc
[¿¼ÑÐ] 320·Ö£¬²ÄÁÏÓ뻯¹¤×¨Òµ£¬Çóµ÷¼Á +9 Ò»¶¨Éϰ¶aaa 2026-03-27 13/650 2026-03-28 15:00 by ÉñÂí¶¼²»¶®
[¿¼ÑÐ] 086502»¯Ñ§¹¤³Ì342Çóµ÷¼Á +6 °¢Ò̸´¹Å²»¹ý 2026-03-27 6/300 2026-03-28 07:06 by wangy0907
[¿¼ÑÐ] 085701»·¾³¹¤³ÌÇóµ÷¼Á +9 ¶à¾ÃÉϿΠ2026-03-27 9/450 2026-03-28 03:58 by fmesaito
[¿¼ÑÐ] Ò»Ö¾Ô¸211ԺУ 344·Ö ¶«±±Å©Òµ´óѧÉúÎïѧѧ˶£¬Çóµ÷¼Á +5 ؼ·çѩҹ¹éÈËØ¼ 2026-03-26 8/400 2026-03-27 19:22 by ؼ·çѩҹ¹éÈËØ¼
[¿¼ÑÐ] Çóµ÷¼Á +4 Áã°Ë# 2026-03-27 4/200 2026-03-27 18:07 by yu221
[¿¼ÑÐ] 07»¯Ñ§280·ÖÇóµ÷¼Á +10 722865 2026-03-23 10/500 2026-03-27 15:51 by Plutoqq
[¿¼ÑÐ] µ÷¼ÁÍÆ¼ö +5 Ç徯714 2026-03-26 6/300 2026-03-27 11:12 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ÇóÇóÁËÊÕÏÂÎÒ°É£ 2026-03-26 4/200 2026-03-27 10:37 by zhshch
[¿¼ÑÐ] 324Çóµ÷¼Á +8 hanamiko 2026-03-26 10/500 2026-03-27 08:06 by hypershenger
[¿¼ÑÐ] 342Çóµ÷¼Á +3 ¼ÓÓÍaÀîzs 2026-03-26 3/150 2026-03-27 00:29 by wxiongid
[¿¼ÑÐ] µ÷¼ÁÇóÊÕÁô +7 ¹ûÈ»ÓÐÎÒ 2026-03-26 7/350 2026-03-27 00:26 by wxiongid
[¿¼ÑÐ] 327Çóµ÷¼Á +7 prayer13 2026-03-23 7/350 2026-03-26 20:48 by ²»³Ôô~µÄ؈
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û