²é¿´: 1763  |  »Ø¸´: 7

ludeng8710

гæ (СÓÐÃûÆø)

[ÇóÖú] b3lyp/3-21gÕÒ¹ý¶É̬£¬ÓÃb3lyp/6-31g*ÓÅ»¯Ê±£¬¾ÍÀÏÅÜÆ«È»ºó³É¼üÁË...

ÕÒÒ»·´Ó¦µÄ¹ý¶É̬£¬ÔÚb3lyp/3-21gµÄ»ù´¡ÉÏÕÒµ½£¬µ«µ±ÓÃb3lyp/6-31g*½øÒ»²½ÓÅ»¯Ê±£¬¾ÍÀÏÅÜÆ«È»ºó³É¼üÁË¡£
ÇëÎÊ ÕâÖÖÇé¿öÔõô´¦Àí£¿
лл~
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

emmaxue

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
Сºì¶¹(½ð±Ò+3): thanks 2012-02-28 13:44:28
Ö÷Òª¿´µÄÊÇÔ­×ÓµÄλÖ㬲»Êdzɼü¡£Èí¼þĬÈÏÖµ¿ÉÄÜʹµÃ³É¼üÁ˰É
itisnotprettysimple.
2Â¥2012-02-28 10:12:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ludeng8710

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by emmaxue at 2012-02-28 10:12:51:
Ö÷Òª¿´µÄÊÇÔ­×ÓµÄλÖ㬲»Êdzɼü¡£Èí¼þĬÈÏÖµ¿ÉÄÜʹµÃ³É¼üÁ˰É

ÊÇÖ÷ÒªC...CÔ­×ÓÖ®¼äµÄ¾àÀëÒѾ­ÊÇ1.6×óÓÒÁË
3Â¥2012-02-28 10:19:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

usoado

ľ³æ (СÓÐÃûÆø)

°Ñ¶þÃæ½Çµ÷һϣ¬¾Í¿ÉÒÔÔö´óÆäÖ®¼ä¾àÀëÁËô¡£
I'm Chinese
4Â¥2012-02-28 20:27:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ludeng8710

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by usoado at 2012-02-28 20:27:55:
°Ñ¶þÃæ½Çµ÷һϣ¬¾Í¿ÉÒÔÔö´óÆäÖ®¼ä¾àÀëÁËô¡£

ÎÒµÄÒâ˼ÊÇÓõ;«¶È·½·¨ÕÒµ½µÄ¹ý¶É̬ ÔÙÓø߾«¶ÈµÄ·½·¨ÓÅ»¯¾Í²»¶ÔÁË
ÕâÖÖÇé¿ö¸ÃÔõô´¦Àí£¿
5Â¥2012-02-28 20:30:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mchen10

½ð³æ (ÕýʽдÊÖ)

ÎÒ¾õµÃ¿ÉÒÔÊÔÒ»ÊÔÖð²½Ôö´óbasis set£¬Ò»µãÒ»µã±Æ½ü

»¹ÓÐÒ»ÖÖ·½·¨¾ÍÊÇ ËãÒ»¸öСbasis set¹¹ÐÎÔÚ´óbasis setÏÂµÄÆµÂÊ£¨²»ÒªÓÅ»¯£©
Óà eigenvalue following(EF)µÄËã·¨£¬Ö¸¶¨follow×î´óµÄÐ鯵 £¨ºÃÏñgaussian²»ÄÜÖ¸¶¨¡£¡££©£¬ ÕâÑùÒ²Äܵõ½TS


»¹ÓÐÒ»ÖÖÇé¿öÊÇ£¬ÄǸöTS²¢²»´æÔÚ£¬Ð¡basis setÏ¿ÉÒÔunder-bondingÁË

¸üÍ´¿àµÄÊÇÃÎûÐÑ·ÒѾ­²»ÄÜ×ßÁË
6Â¥2012-02-29 04:10:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ludeng8710

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
Â¥: Originally posted by mchen10 at 2012-02-29 04:10:04:
ÎÒ¾õµÃ¿ÉÒÔÊÔÒ»ÊÔÖð²½Ôö´óbasis set£¬Ò»µãÒ»µã±Æ½ü

»¹ÓÐÒ»ÖÖ·½·¨¾ÍÊÇ ËãÒ»¸öСbasis set¹¹ÐÎÔÚ´óbasis setÏÂµÄÆµÂÊ£¨²»ÒªÓÅ»¯£©
Óà eigenvalue following(EF)µÄËã·¨£¬Ö¸¶¨follow×î´óµÄÐ鯵 £¨ºÃÏñgaussian²»ÄÜ ...

ÎÒÓõÄÊÇb3lyp/3-21g£¬È»ºóÊÇb3lyp/3-21g*£¬¹ý¶É̬¶¼ÄÜÕÒµ½¡£
µ«ÓÃb3lyp/6-31gʱ¾Í²»¶ÔÁË£¬¡°Öð²½Ôö´óbasis set£¬Ò»µãÒ»µã±Æ½ü¡±µÄ»°£¬ÄǽÓÏÂÀ´ÎÒÊÇÓ¦¸Ã¼ÌÐø³¢ÊÔb3lyp/6-31g£¬»¹ÊÇub3lyp/3-21g?
O(¡É_¡É)Oлл~
7Â¥2012-03-04 15:09:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yurivivi

гæ (СÓÐÃûÆø)

Â¥Ö÷´óÈË£¬ÎÊÌâ½â¾öÁËô£¿ÎÒÒ²Óöµ½ÁËÏàͬµÄÎÊÌ⣬ÕÒ²»µ½Ô­Òò£¬ÇóÖúÇóÖú°¡£¡Ð»Ð»£¡
8Â¥2014-03-02 10:58:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ludeng8710 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ÕÐÊÕµ÷¼Á˶ʿ +4 lidianxing 2026-03-19 12/600 2026-03-20 12:25 by lidianxing
[¿¼ÑÐ] 085410È˹¤ÖÇÄÜר˶317Çóµ÷¼Á£¨0854¶¼¿ÉÒÔ£© +4 xbxudjdn 2026-03-18 4/200 2026-03-20 09:07 by ²»168
[ÂÛÎÄͶ¸å] ÉêÇë»Ø¸åÑÓÆÚÒ»¸öÔ£¬±à¼­Í¬ÒâÁË¡£µ«ÏµÍ³ÉϵÄʱ¼äû±ä£¬¸ø±à¼­ÓÖдÓʼþÁË£¬Ã»»Ø¸´ 10+3 wangf9518 2026-03-17 4/200 2026-03-19 23:55 by babero
[¿¼ÑÐ] 307Çóµ÷¼Á +9 ÀäóÏ123 2026-03-17 9/450 2026-03-19 22:44 by ѧԱ8dgXkO
[¿¼ÑÐ] ÉúÎïѧµ÷¼ÁÕÐÈË£¡£¡£¡ +3 ɽº£Ììá° 2026-03-17 4/200 2026-03-19 21:34 by ÔõôÊÍ»³
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +4 z1z2z3879 2026-03-14 6/300 2026-03-19 17:18 by fei626-918
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸:ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶£¬×Ü·Ö289·Ö +3 @taotao 2026-03-19 3/150 2026-03-19 14:07 by peike
[¿¼ÑÐ] Ò»Ö¾Ô¸Öк£Ñó²ÄÁϹ¤³Ìר˶330·ÖÇóµ÷¼Á +7 С²Ä»¯±¾¿Æ 2026-03-18 7/350 2026-03-19 10:46 by Linda Hu
[¿¼ÑÐ] 0703»¯Ñ§ 305Çóµ÷¼Á +4 FY_yy 2026-03-14 4/200 2026-03-19 05:54 by anny19840123
[¿¼ÑÐ] 330Çóµ÷¼Á +3 С²Ä»¯±¾¿Æ 2026-03-18 3/150 2026-03-18 21:55 by ÎÞи¿É»÷111
[¿¼ÑÐ] 311Çóµ÷¼Á +4 ¶¬Ê®Èý 2026-03-18 4/200 2026-03-18 21:47 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 085601ר˶£¬×Ü·Ö342Çóµ÷¼Á£¬µØÇø²»ÏÞ +5 share_joy 2026-03-16 5/250 2026-03-18 14:48 by haxia
[¿¼ÑÐ] ÊÕ¸´ÊÔµ÷¼ÁÉú +4 ÓêºóÇïºÉ 2026-03-18 4/200 2026-03-18 14:16 by elevennnne
[¿¼ÑÐ] 0854£¬¼ÆËã»úÀàÕÐÊÕµ÷¼Á +3 ºúÀ±ÌÀ·ÅÌÇ 2026-03-15 6/300 2026-03-18 12:09 by Éϰ¶Éϰ¶¡­¡­..
[¿¼ÑÐ] 303Çóµ÷¼Á +4 î£08 2026-03-17 6/300 2026-03-18 11:01 by Iveryant
[¿¼ÑÐ] 301Çóµ÷¼Á +9 yyÒªÉϰ¶Ñ½ 2026-03-17 9/450 2026-03-18 08:58 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +3 zhouzhen654 2026-03-16 3/150 2026-03-17 07:03 by laoshidan
[¿¼ÑÐ] ¶«ÄÏ´óѧ364Çóµ÷¼Á +5 JasonYuiui 2026-03-15 5/250 2026-03-16 21:28 by ľ¹Ï¸à
[¿¼ÑÐ] ҩѧ383 Çóµ÷¼Á +3 ҩѧchy 2026-03-15 4/200 2026-03-16 20:51 by Ôª×Ó^0^
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û