²é¿´: 2444  |  »Ø¸´: 1

oupengfei717

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] ORCAÈí¼þ¼ÆËã½ðÊôÀë×ÓÄÜÁ¿ ÒÑÓÐ1È˲ÎÓë

×î½ü¸Õ¿ªÊ¼Ñ§Ï°ORCAÈí¼þ£¬ÏëÒª¼ÆËãCu2+µÄÄÜÁ¿£¬Ê¹ÓÃ3.0.2°æ±¾£¬µ«ÊǼÆËãʱ±¨´í£¬Âé·³¸÷λ¸ø¿´¿´¡£

! B3LYP D3BJ GCP(DFT/SVP) def2-TZVP def2-TZVP/JK TightSCF RIJCOSX grid4 nopop
! TightOpt
* xyz 2 2
Cu    0.000000e+00  0.000000e+00  0.000000e+00
*

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!                        FATAL ERROR ENCOUNTERED                              !!!
!!!                        -----------------------                                             !!!
!!!                           BLAS-ERROR                                                       !!!
!!!              INCOMPATIBLE MATRICES OR VECTORS FOUND          !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chemdeer

гæ (³õÈëÎÄ̳)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
°Ñtightopt È¥µôÊÔÊÔ¡£
2Â¥2018-03-24 04:30:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ oupengfei717 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏѧÇóµ÷¼Á +6 Stella_Yao 2026-03-20 6/300 2026-03-25 00:37 by baoball
[¿¼ÑÐ] 0805 316Çóµ÷¼Á +6 ´óÑ©Éî²Ø 2026-03-18 6/300 2026-03-24 22:13 by peike
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á +8 A-¶ßÀ²ZÃÎ 2026-03-23 13/650 2026-03-24 21:05 by greychen00
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çóµ¼Ê¦ÊÕ +7 ÌìÌìºÃÔËÀ´Éϰ¶° 2026-03-24 7/350 2026-03-24 20:26 by peike
[¿¼ÑÐ] µ÷¼Á +4 13853210211 2026-03-24 4/200 2026-03-24 19:44 by ms629
[¿¼ÑÐ] 080500Çóµ÷¼Á +3 zzzzfan 2026-03-24 3/150 2026-03-24 16:38 by barlinike
[¿¼ÑÐ] Ò»Ö¾Ô¸211 ³õÊÔ270·Ö Çóµ÷¼Á +5 ¹ÈÓêÉϰ¶ 2026-03-23 6/300 2026-03-24 16:32 by laoshidan
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉÂʦ´óÉúÎïѧ071000£¬298·Ö£¬Çóµ÷¼Á +3 SYA£¡ 2026-03-23 3/150 2026-03-23 19:09 by macy2011
[¿¼ÑÐ] 291 Çóµ÷¼Á +4 »¯¹¤2026½ì±ÏÒµÉ 2026-03-21 5/250 2026-03-23 16:46 by »¯¹¤2026½ì±ÏÒµÉ
[¿¼ÑÐ] Çóµ÷¼Á²ÄÁÏѧ˶080500£¬×Ü·Ö289·Ö 5+3 @taotao 2026-03-19 21/1050 2026-03-23 10:17 by ¹Úc¸ç
[¿¼ÑÐ] 070300£¬Ò»Ö¾Ô¸±±º½320Çóµ÷¼Á +3 Jerry0216 2026-03-22 5/250 2026-03-23 09:16 by ¡£¡£ÌÃÌÃ
[¿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] Ò»Ö¾Ô¸ÖÐÄÏ»¯Ñ§£¨0703£©×Ü·Ö337Çóµ÷¼Á +9 niko- 2026-03-19 10/500 2026-03-22 16:08 by ColorlessPI
[¿¼ÑÐ] 319Çóµ÷¼Á +4 СÁ¦Æøçæçæ 2026-03-20 4/200 2026-03-22 15:53 by ColorlessPI
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á +5 @taotao 2026-03-21 5/250 2026-03-21 20:55 by lbsjt
[¿¼ÑÐ] 0703»¯Ñ§297Çóµ÷¼Á +3 Daisy¡î 2026-03-20 3/150 2026-03-21 17:45 by ColorlessPI
[¿¼ÑÐ] ÄϾ©´óѧ»¯Ñ§376Çóµ÷¼Á +3 hisfailed 2026-03-19 6/300 2026-03-20 23:43 by hisfailed
[¿¼ÑÐ] AÇøÏß²ÄÁÏѧµ÷¼Á +5 ÖÜÖÜÎÞ¼« 2026-03-20 5/250 2026-03-20 21:33 by laoshidan
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +11 Ymlll 2026-03-18 15/750 2026-03-20 19:40 by ¶¡¶¡*
[¿¼ÑÐ] 0856µ÷¼Á£¬ÊÇѧУ¾ÍÈ¥ +8 sllhht 2026-03-19 9/450 2026-03-20 14:25 by ÎÞи¿É»÷111
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û