²é¿´: 4090  |  »Ø¸´: 9
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

±ùÓêÎí

Í­³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿castep¼ÆËãÉù×ӯף¬ÎªÊ²Ã´²»ÄܽøÐÐÕñ¶¯·ÖÎö

Çë½Ì¸ßÊÖ£ºcastepÉù×ÓÆ×ÒѼÆËã³öÀ´£¬ÓÐÐ鯵£¬Ïë¿´¿´ÊÇÄǼ¸¸öÕ𶯳öÏÖµÄÐ鯵£¬µ«²»ÖªÎªÊ²Ã´²»ÄܽøÐÐÕñ¶¯·ÖÎö¡£
ÔÚ²åÈëÎļþÀïÒ²ÕÒ²»µ½°ïÖúÎļþÀïËùÌáµ½µÄÄÚÈÝ¡£ÇëÎʸÃÔõô°ì£¿
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

ÄÜ´øºÍ̬ÃܶȷÖÎö

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

±ùÓêÎí

Í­³æ (СÓÐÃûÆø)


ÀàËÆÉÏÃæµÄÇé¿ö£¬¿É¾ÍÊÇÕÒ²»µ½¿ÉÖ´ÐÐÎļþ£¬Ôõô°ì£¿
5Â¥2011-03-02 17:18:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð

babaleo

ľ³æ (ÕýʽдÊÖ)


¡ï
±ùÓêÎí(½ð±Ò+1): 2011-03-02 13:57:46
zzy870720z(½ð±Ò+1): лл°ïæ 2011-03-02 16:24:54
²»¶®, ÊÇÕâ¸öÂð?

Vibrational Analysis dialog
The Vibrational Analysis dialog allows you to calculate the vibrational modes and intensities of molecules in suitable 3D model documents.

To be suitable for vibrational analysis, the 3D model document must have a single Hessian matrix associated with it. This matrix can either be calculated directly using, for example, Discover or DMol3, or it can be imported into the model using the Insert From... command on the Edit menu. If the Hessian file contains atomic polar tensor information (used in the DMol3 and CASTEP modules, for example), vibrational mode intensities will also be calculated and displayed.

The Vibrational Analysis dialog contains the following tabs:

Analysis: Allows you to determine vibrational frequencies and intensities, and the spectrum for the active 3D model document, and to display the results.
Options: Allows you to control how vibrational modes are calculated and how the results of the calculation are displayed.
Access methods
Menu Tools | Vibrational Analysis

Further information
Working with vibrational data
Calculating vibrational frequencies
2Â¥2011-03-02 13:14:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

±ùÓêÎí

Í­³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by babaleo at 2011-03-02 13:14:51:
²»¶®, ÊÇÕâ¸öÂð?

Vibrational Analysis dialog
The Vibrational Analysis dialog allows you to calculate the vibrational modes and intensities of molecules in suitable 3D model documents.

To be s ...

Êǵ쬵«¾ÍÊÇ¡°the 3D model document¡±ÔÚÄÄÀïÄØ£¿DmolÁ¦ºÜºÃÕÒ£¬¿ÉcastepÔõô¾ÍÊÇÕÒ²»µ½ÄØ£¿
3Â¥2011-03-02 14:00:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

babaleo

ľ³æ (ÕýʽдÊÖ)


¡ï
bingmou(½ð±Ò+1): ¸Ðл½»Á÷£¡ 2011-03-02 15:14:58
±ùÓêÎí(½ð±Ò+1): 2011-03-02 17:17:16
ÒýÓûØÌû:
Originally posted by ±ùÓêÎí at 2011-03-02 14:00:11:
Êǵ쬵«¾ÍÊÇ¡°the 3D model document¡±ÔÚÄÄÀïÄØ£¿DmolÁ¦ºÜºÃÕÒ£¬¿ÉcastepÔõô¾ÍÊÇÕÒ²»µ½ÄØ£¿

ÎҼǵÃÒÔǰËãRAMAN INFRARED SPECTRA ʱ, »ØÉú³ÉÃû×ÖÎ÷PhononXXXXX Energy Ö®ÀàµÄÎļþ(¾ßÌåÃû×ּDz»µÃÁË),Ë«»÷´ò¿ªºó, ÔÙÓÃTOOLS/VIBRATIONAL¡¡£Á£Î£Á£Ì£Ù£Ó£É£Ó ÀïµÄ£¢£Ã£Á£Ì£Ã£Õ£Ì£Á£Ô£Å£¢¡¡¾Í¿ÉÒÔÁË£®
4Â¥2011-03-02 14:09:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ±¾ÈË¿¼085602 »¯Ñ§¹¤³Ì ר˶ +15 ²»ÖªµÀ½Ðʲô£¡ 2026-03-15 17/850 2026-03-17 10:13 by Sammy2
[¿¼ÑÐ] 301Çóµ÷¼Á +3 A_JiXing 2026-03-16 3/150 2026-03-17 08:21 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] »úеר˶325£¬Ñ°ÕÒµ÷¼ÁԺУ +3 y9999 2026-03-15 5/250 2026-03-16 19:58 by y9999
[¿¼ÑÐ] 0854¿ØÖƹ¤³Ì 359Çóµ÷¼Á ¿É¿çרҵ +3 626776879 2026-03-14 9/450 2026-03-16 17:42 by 626776879
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 311Çóµ÷¼Á +5 26ÑÐ0 2026-03-15 5/250 2026-03-16 16:21 by a²»Ò×
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á 290·ÖÓпÆÑо­Àú£¬ÂÛÎÄÔÚͶ +7 ÄåÄågk 2026-03-14 7/350 2026-03-16 10:12 by houyaoxu
[¿¼ÑÐ] ¡¾0703»¯Ñ§µ÷¼Á¡¿-Ò»Ö¾Ô¸»ªÖÐʦ·¶´óѧ-Áù¼¶475 +5 Becho359 2026-03-11 5/250 2026-03-14 11:35 by ŶŶ123
[¿¼ÑÐ] 308 085701 ËÄÁù¼¶ÒѹýÇóµ÷¼Á +7 ÎÂÇÇÇÇÇÇÇÇ 2026-03-12 14/700 2026-03-14 10:49 by JourneyLucky
[¿¼ÑÐ] ÕÐÊÕ0805£¨²ÄÁÏ£©µ÷¼Á +3 18595523086 2026-03-13 3/150 2026-03-14 00:33 by 123%¡¢
[¿¼ÑÐ] 332Çóµ÷¼Á +3 zjy101327 2026-03-11 6/300 2026-03-13 22:48 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖпÆÔº£¬»¯Ñ§·½Ïò£¬295Çóµ÷¼Á +4 Ò»Ñõ¶þµª 2026-03-11 4/200 2026-03-13 22:35 by JourneyLucky
[¿¼ÑÐ] 301Çóµ÷¼Á +6 Liyouyumairs 2026-03-11 6/300 2026-03-13 20:11 by JourneyLucky
[¿¼ÑÐ] ÇóbÇøÑ§Ð£µ÷¼Á +3 ÖÜ56 2026-03-11 3/150 2026-03-13 16:20 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏר˶350 Çóµ÷¼Á +4 Íõ½ð¿Æ 2026-03-12 4/200 2026-03-13 16:02 by ruiyingmiao
[¿¼ÑÐ] 070303Ò»Ö¾Ô¸Î÷±±´óѧѧ˶310ÕÒµ÷¼Á +3 dÈçÔ¸Éϰ¶ 2026-03-13 3/150 2026-03-13 10:43 by houyaoxu
[¿¼ÑÐ] 296Çóµ÷¼Á +3 ´ó¿Ú³Ô·¹ ÉíÌ彡 2026-03-13 3/150 2026-03-13 10:31 by ѧԱ8dgXkO
[¿¼ÑÐ] 270Çóµ÷¼Á 085600²ÄÁÏÓ뻯¹¤×¨Ë¶ +3 YXCT 2026-03-11 3/150 2026-03-13 10:13 by houyaoxu
[¿¼ÑÐ] 321Çóµ÷¼Á£¨Ê³Æ·/ר˶£© +3 xc321 2026-03-12 6/300 2026-03-13 08:45 by xc321
[¿¼ÑÐ] µ÷¼Á +5 ºÇßíŶ»í 2026-03-10 5/250 2026-03-10 22:00 by 28375m
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û