±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 832  |  »Ø¸´: 4

xiaosui1982

Òø³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿molproÀïccsd(t)³öÏÖµÄÎÊÌâ ÒÑÓÐ3È˲ÎÓë

¡°? ERROR IN SCFOCC. CLOSED-SHELL INPUT INCONSISTENT WITH WAVEFU
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

Ö¾²»¿ÉÂú£¬Óû²»¿É×Ý¡£
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaosui1982

Òø³æ (СÓÐÃûÆø)

WAVEFUCTION SYMMETRY 3¡±
Ö¾²»¿ÉÂú£¬Óû²»¿É×Ý¡£
2Â¥2010-11-02 15:42:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

major016

ľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
×îºÃÄܰÑÊäÈëÎļþ´«ÉÏÀ´£¬Ò²ºÃ·ÖÎöѽ£¡
3Â¥2010-11-06 21:26:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaosui1982

Òø³æ (СÓÐÃûÆø)

ʱ¼äÓе㳤ÁË£¡Ò»Ê±ÕÒ²»µ½ÁË£¡Ã÷ÌìÎÒ´«ÉÏÀ´£¬ÇëÄã°ïÎÒÖ¸µãһϣ¡
Ö¾²»¿ÉÂú£¬Óû²»¿É×Ý¡£
4Â¥2010-11-06 22:45:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mscic

½ð³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÐÅÏ¢ÀïÌáʾµÄºÜÇå³þ£¬ÄãµÄWFÀïÃæµÄÉèÖúÍOCCÀïÃæµÄÉèÖò»Ò»Ö¡­¡­
5Â¥2010-11-12 23:38:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xiaosui1982 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼ÁÒ»Ö¾Ô¸¹þ¹¤´ó324 +3 ãÆÐñ¶« 2026-03-28 4/200 2026-03-28 00:51 by JourneyLucky
[¿¼ÑÐ] 086000µ÷¼Á +3 7901117076 2026-03-26 3/150 2026-03-27 21:34 by Jianing_Mi
[¿¼ÑÐ] 315·ÖÇóµ÷¼Á +6 26¿¼ÑÐÉϰ¶°æ26 2026-03-26 6/300 2026-03-27 19:54 by WYUMater
[¿¼ÑÐ] ¿¼Ñе÷¼Á +4 Sanmu-124 2026-03-26 4/200 2026-03-27 17:49 by kiokin
[¿¼ÑÐ] 287Çóµ÷¼Á +10 land xuxu 2026-03-26 10/500 2026-03-27 15:33 by ÅÁ¶ûÂíÀ­ÌØ
[¿¼ÑÐ] 0856µ÷¼Á +5 ÇóÇóÈÃÎÒÓÐÊé¶Á° 2026-03-26 6/300 2026-03-27 15:12 by caszguilin
[¿¼ÑÐ] 322Çóµ÷¼Á +4 ÎÒÕæµÄºÜÏëѧϰ 2026-03-23 4/200 2026-03-27 13:51 by ÑîÑîÑî×Ï
[¿¼ÑÐ] 329Çóµ÷¼Á +4 ÐÇÒ°? 2026-03-26 4/200 2026-03-27 12:00 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 341Çóµ÷¼Á +7 ÇàÄûÃÊ1 2026-03-26 7/350 2026-03-27 00:19 by wxiongid
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÀí£¬ÊýÒ»Ó¢Ò»285ÇóAÇøµ÷¼Á +8 AZMK 2026-03-25 10/500 2026-03-26 22:37 by ѧԱ8dgXkO
[¿¼ÑÐ] Öйú¿ÆÑ§ÔºÉîÛÚÏȽø¼¼ÊõÑо¿Ôº-¹âÏË´«¸Ð¿ÎÌâ×éÕÐÉú-Öйú¿ÆÑ§Ôº´óѧ¡¢ÉîÛÚÀí¹¤´óѧÁªÅà +5 YangTyu1 2026-03-26 5/250 2026-03-26 18:27 by èßäèßäѽ
[¿¼ÑÐ] ²ÄÁÏ¿¼ÑÐÇóµ÷¼Á +3 Dendel 2026-03-23 6/300 2026-03-26 17:51 by fmesaito
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ²ÄÁÏÓ뻯¹¤£¨085600£©296Çóµ÷¼Á +9 µ¾ÆÞС±à 2026-03-26 9/450 2026-03-26 16:16 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] µ÷¼Á310 +3 ÎÂÈáµÄÍí°² 2026-03-25 4/200 2026-03-25 23:16 by peike
[¿¼ÑÐ] 07»¯Ñ§303Çóµ÷¼Á +5 î£08 2026-03-25 5/250 2026-03-25 22:46 by 418490947
[¿¼ÑÐ] 293Çóµ÷¼Á +7 ¼ÓÒ»Ò»¾Å 2026-03-24 7/350 2026-03-25 12:02 by userper
[Óлú½»Á÷] ÓлúºÏ³ÉÇóÖú 20+3 FENGSHUJEI 2026-03-23 5/250 2026-03-24 19:31 by 88817753
[¿¼ÑÐ] Çóµ÷¼Á +6 ÑÐÑУ¬½Óµç»° 2026-03-24 7/350 2026-03-24 17:01 by barlinike
[¿¼ÑÐ] 308Çóµ÷¼Á +3 īīĮ 2026-03-21 3/150 2026-03-22 16:54 by i_cooler
[¿¼ÑÐ] Ò»Ö¾Ô¸¶«»ª´óѧ¿ØÖÆÑ§Ë¶320Çóµ÷¼Á +3 Grand777 2026-03-21 3/150 2026-03-21 19:23 by ¼òÖ®-
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û