±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 931  |  »Ø¸´: 5

keyares

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] ÇëÎÊ»ù×éÄļÒÇ¿£¿ ÒÑÓÐ1È˲ÎÓë

½ñÌì±»daltonÂÛ̳µÄ¶ñÐĵ½ÁË¡£
popleµÄdouble zetaϵÁб»³Æ×÷À¬»ø¡£
ÇëÎÊľ³æµÄ¸ßÊÖÃÇ£¬³ýÁËpopleÒÔÍ⣬ͬ´óСµÄ»¹ÓÐʲôÆäËûÀàÐ͵Ļù×é¿ÉÒÔÍÆ¼öô£¿Jensen£¿Dunning£¿

ÁíÍ⸽ÉÏÂÛ̳ÉÏijÈ˵Ļظ´¡£
Second, all of the 6-31G**++ whatever basis sets are rubbish.  They were
optimized for atomic SCF energies under the (very strong) constraint of
equal valence s and p exponents and this makes them less flexible even than
valence double-zeta.  Other than reproducing someone else's calculations
when necessary, there are much better basis sets of similar size available
in Dalton, although diffuse functions must still be added for any chance of
reliable excited-state calculations.
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

virtualzx

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+3, лл½»Á÷ 2015-07-20 16:23:12
keyares: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú 2015-07-20 17:31:04
Èç¹û²»×ö»ù×éÍâÍÆ£¬×îºÃµÄÊÇANO»ù×é¡£Èç¹û×öÍâÍÆ£¬Ò»°ãÓÃdunning¡£Pople»ù×é¿ÉÒÔÓÃÓÚÃܶȷºº¯»òHF£¬µ«²»Ì«ÊʺÏÓÃÓÚ²¨º¯Êý·½·¨£¬²»µ«ÖÊÁ¿Ïà¶Ô½Ï²î£¬¶øÇҶԸ߽Ƕ¯Á¿ÃèÊö²»ºÃ£»ÀýÈçÓõç×ÓÏà¹Ø·½·¨ºÍÐí¶àpople»ù×é½áºÏʹÓÃËã³öÀ´µÄ±½»·½á¹¹¶¼²»ÊÇÆ½ÃæµÄ¡£ºÃ´¦ÊÇcheap¡£´ó¶àÊý¼ÆËã²¢²»ÔÚºõÖÊÁ¿£¬Ö»Òª´Õ¸öÊýºÍʵÑéÎǺϣ¬ËùÒÔÑ¡ÓñãÒ˵Ļù×é¡£

[ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ]
2Â¥2015-07-20 15:31:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

keyares

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by virtualzx at 2015-07-20 15:31:48
Èç¹û²»×ö»ù×éÍâÍÆ£¬×îºÃµÄÊÇANO»ù×é¡£Èç¹û×öÍâÍÆ£¬Ò»°ãÓÃdunning¡£Pople»ù×é¿ÉÒÔÓÃÓÚÃܶȷºº¯»òHF£¬µ«²»Ì«ÊʺÏÓÃÓÚ²¨º¯Êý·½·¨£¬²»µ«ÖÊÁ¿Ïà¶Ô½Ï²î£¬¶øÇҶԸ߽Ƕ¯Á¿ÃèÊö²»ºÃ£»ÀýÈçÓõç×ÓÏà¹Ø·½·¨ºÍÐí¶àpople»ù×é½áºÏʹ ...

ÄǸöÅ£ÈË˵¸úpopleͬ´óСµÄ»¹ÓÐÆäËû¸üºÃµÄ»ù×é¡£Ö¸µÄÊÇÊ²Ã´ÄØ¡£
3Â¥2015-07-20 17:30:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

virtualzx

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by keyares at 2015-07-20 04:30:20
ÄǸöÅ£ÈË˵¸úpopleͬ´óСµÄ»¹ÓÐÆäËû¸üºÃµÄ»ù×é¡£Ö¸µÄÊÇÊ²Ã´ÄØ¡£...

ÄÇÒª¿´ÄãÓÃʲô·½·¨£¬ËãʲôÌåϵ

[ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ]
4Â¥2015-07-20 21:14:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

keyares

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by virtualzx at 2015-07-20 21:14:42
ÄÇÒª¿´ÄãÓÃʲô·½·¨£¬ËãʲôÌåϵ
...

DFT·½·¨£¬ËãÓлú·Ö×Ó¡£H C O N¼¸ÖÖÔªËØ¡£ÓÅ»¯»¹ÓйâÆ×¼ÆËã¡£
5Â¥2015-07-20 21:51:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

virtualzx

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
5Â¥: Originally posted by keyares at 2015-07-20 08:51:39
DFT·½·¨£¬ËãÓлú·Ö×Ó¡£H C O N¼¸ÖÖÔªËØ¡£ÓÅ»¯»¹ÓйâÆ×¼ÆËã¡£...

dft¶Ô»ù×éÒªÇó²»´ó£¬def2»òÐíÊÇ×îºÃÑ¡Ôñ

[ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ]
6Â¥2015-07-21 08:55:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ keyares µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 333Çóµ÷¼Á +6 wfh030413@ 2026-03-23 6/300 2026-03-26 22:45 by ѧԱ8dgXkO
[¿¼ÑÐ] 281Çóµ÷¼Á +3 ÑÇ¿ËÎ÷good 2026-03-26 5/250 2026-03-26 19:48 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ÉúÎïѧ 296 Çóµ÷¼Á +4 ¶ä¶ä- 2026-03-26 6/300 2026-03-26 19:01 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ¿¼Ñе÷¼Á +8 СÀ¯ÐÂ±Ê 2026-03-26 8/400 2026-03-26 16:18 by dick_runner
[¿¼ÑÐ] Ò»Ö¾Ô¸ Î÷±±´óѧ ×Ü·Ö282 Ó¢ÓïÒ»62 Çóµ÷¼Á +7 18419759900 2026-03-25 7/350 2026-03-26 16:07 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ±±¿Æ281ѧ˶²ÄÁÏÇóµ÷¼Á +17 tcxiaoxx 2026-03-20 19/950 2026-03-26 16:04 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ²ÄÁÏ277Çóµ÷¼Á +5 min3 2026-03-24 5/250 2026-03-26 15:13 by zzll406
[¿¼ÑÐ] ²ÄÁÏר˶ 335 ·ÖÇóµ÷¼Á +4 ¾Ü¾øÀ䱩Á¦ 2026-03-25 4/200 2026-03-25 18:45 by haxia
[¿¼ÑÐ] ÕÐ08¿¼Êýѧ +8 laoshidan 2026-03-20 17/850 2026-03-25 17:52 by Ò»¸öºìÌ«Ñô
[¿¼ÑÐ] ¸÷λÀÏʦÄúºÃ£º±¾È˳õÊÔ372·Ö +5 jjÓ¿77 2026-03-25 6/300 2026-03-25 14:15 by mapenggao
[¿¼ÑÐ] 284Çóµ÷¼Á +15 Zhao anqi 2026-03-22 15/750 2026-03-25 12:51 by wht0531
[¿¼ÑÐ] 299Çóµ÷¼Á +7 shxchem 2026-03-20 9/450 2026-03-25 10:41 by lbsjt
[¿¼ÑÐ] 086003ʳƷ¹¤³ÌÇóµ÷¼Á +6 íµíµ111 2026-03-24 6/300 2026-03-25 10:29 by 3Strings
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] 300Çóµ÷¼Á£¬²ÄÁÏ¿ÆÑ§Ó¢Ò»Êý¶þ +5 leaflight 2026-03-24 5/250 2026-03-24 16:25 by laoshidan
[¿¼²©] 26É격×Ô¼ö +3 whh869393 2026-03-24 3/150 2026-03-24 09:55 by 21018060
[¿¼ÑÐ] Çóµ÷¼Á +7 Ê®Èý¼ÓÓÍ 2026-03-21 7/350 2026-03-23 23:48 by ÈÈÇéɳĮ
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤085600£¬×Ü·Ö304£¬±¾¿ÆÓÐÁ½Æªsci²ÎÓ룬Çóµ÷¼Á +4 ÐÒÔ˵Ľ´½´ 2026-03-22 5/250 2026-03-22 20:15 by edmund7
[¿¼ÑÐ] Çóµ÷¼ÁԺУÐÅÏ¢ +6 CX 330 2026-03-21 6/300 2026-03-22 15:25 by ÎÞи¿É»÷111
[¿¼ÑÐ] 311Çóµ÷¼Á +3 26ÑÐ0 2026-03-20 3/150 2026-03-22 14:46 by ColorlessPI
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û