²é¿´: 2146  |  »Ø¸´: 12
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

ghcacj

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

°¢³¬

ÓÅÐã°æÖ÷

[½»Á÷] ¡¾ÇóÖú¡¿Orca 2.8µÄÒ»¸ö¼ÆËãØÍÊÆµÄÀý×Ó±¨´í ÒÑÓÐ1È˲ÎÓë

×îз¢²¼µÄOrca 2.8ÖÕÓÚ¿ÉÒÔ¼ÆËãØÍÊÆÁË£¬¶øÇÒÊÖ²áÀïÒ²ÌṩÁ˼ÆËãØÍÊÆµÄ½éÉÜ£¬ÆäÖÐÔÚÆäµÚ45Ò³ÉÏÓиö¼òµ¥µÄÀý×Ó£¬ÊäÈëÎļþÈçÏ£º
! BP ECP{def2-TZVP,def2-TZVP/J) def2-tzvp def2-tzvp/j tightscf opt

* xyz -2 2
Au  0    0 0  
Cl  2.5  0 0
Cl -2.5  0 0
Cl  0    2.5 0
Cl  0   -2.5 0
*
µ«ÊÇÎÒÈ´¼ÆËã²»ÁË£¬ÔËÐкóÔÙÖն˺ÍÈÕÖ¾ÎļþÀïÏÔʾ£º
sh: orca: not found

Error encountered when trying to calculate the atomic fitting density! ABORTING THE RUN
ÎÒÓõÄϵͳÊÇUbuntu 10.04°æ£¬Ö®Ç°ÀïÃæÓиö½ÐOrcaµÄ¶«Î÷£¬ÊǰïÖú²Ð¼²ÈËÓõçÄԵŤ¾ß£¬ÎÒ¸øËüÐ¶ÔØÁË£¬µ«ÊÇËÆºõÕâ¸öorca³ÌÐòϲ»¶µ÷ÓÃËü£¬Í·ÌÛ°¡¡£²»ÖªµÀÄÄλÄܰïÎÒ¿´¿´¡£Ð»Ð»£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ghcacj

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

°¢³¬

ÓÅÐã°æÖ÷

ÒýÓûØÌû:
8Â¥: Originally posted by psichologist at 2011-10-18 21:47:19:
ÇëÎʾßÌåÔõôÉèÖÃʹÓþø¶Ô·¾¶µ÷Óã¿ÎÒÓõÄÊÇunbuntu¡£·Ç³£¸Ðл£¡£¡

¾ø¶Ô·¾¶¾ÍÊǽ«orcaµÄ¿ÉÖ´ÐÐÎļþËùÔڵľø¶Ô·¾¶Ð´³öÀ´£¬±ÈÈ磺
>> /home/XXX/orca/orca  test.in > out.log
9Â¥2011-10-18 22:38:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 13 ¸ö»Ø´ð

Ìì¿Õ¿Õ

ľ³æ (ÕýʽдÊÖ)

ghcacj(½ð±Ò+10):лл 2010-10-11 16:33:57
orcaû¼Óµ½»·¾³±äÁ¿£¬ÔËÐеÄʱºò×îºÃ(²¢ÐмÆËã±ØÐë)¸ø³ö¾ø¶Ô·¾¶.
ºÃºÃѧϰ£¬ÌìÌìÏòÉÏ£¡ºÙºÙ
2Â¥2010-10-11 16:08:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ghcacj

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

°¢³¬

ÓÅÐã°æÖ÷

ÒýÓûØÌû:
Originally posted by Ìì¿Õ¿Õ at 2010-10-11 16:08:50:
orcaû¼Óµ½»·¾³±äÁ¿£¬ÔËÐеÄʱºò×îºÃ(²¢ÐмÆËã±ØÐë)¸ø³ö¾ø¶Ô·¾¶.

ÎÒ¸ø³ö¾ø¶Ô·¾¶ÁË£¬¼ÆËãÒ»°ãµÄ¼ÆËãʱ¶¼Ã»ÓÐÎÊÌâ¡£µ«ÊÇ·¢ÏÖ¾ÓÈ»ÊÇ»·¾³±äÁ¿µÄÎÊÌ⣬ÒÔǰµ¥ºË¼ÆËãµÄʱºò£¬ÎÒ¶¼ÊÇsourceһϻ·¾³±äÁ¿£¬È»ºóÓÃÁ´½ÓÀ´Ë㣬ºóÀ´²¢ÐÐʱ£¬ÎÒ·¢ÏÖÓþø¶Ô·¾¶Ë㣬¿ÉÒÔ²»ÓÃsourceһϻ·¾³±äÁ¿£¬½á¹û½ñÌìÊÔÁËÏ£¬¾ÓÈ»ÐÐÁË£¬¸Ðл¡£

[ Last edited by ghcacj on 2010-10-11 at 16:33 ]
3Â¥2010-10-11 16:28:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

psichologist

Í­³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
3Â¥: Originally posted by ghcacj at 2010-10-11 16:28:51:
ÎÒ¸ø³ö¾ø¶Ô·¾¶ÁË£¬¼ÆËãÒ»°ãµÄ¼ÆËãʱ¶¼Ã»ÓÐÎÊÌâ¡£µ«ÊÇ·¢ÏÖ¾ÓÈ»ÊÇ»·¾³±äÁ¿µÄÎÊÌ⣬ÒÔǰµ¥ºË¼ÆËãµÄʱºò£¬ÎÒ¶¼ÊÇsourceһϻ·¾³±äÁ¿£¬È»ºóÓÃÁ´½ÓÀ´Ë㣬ºóÀ´²¢ÐÐʱ£¬ÎÒ·¢ÏÖÓþø¶Ô·¾¶Ë㣬¿ÉÒÔ²»ÓÃsourceһϻ·¾³±äÁ¿ ...

ÄãºÃ£¬ÎÒÓÃorca2.8ÔËÐÐECPÀý×ÓµÄʱºò×ÜÊDZ¨´íError encountered when trying to calculate the atomic fitting density£¡
¶øÇÒËùÓÐÓÃECPµÄ¼ÆËã¶¼»á±¨´í£¬ÇëÎÊÊÇʲôÎÊÌ⣿
4Â¥2011-10-18 15:46:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 311Çóµ÷¼Á +3 ¶¬Ê®Èý 2026-03-18 3/150 2026-03-18 17:15 by 216µÄ¹ÊÊÂ
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ +5 °²È«Éϰ¶£¡ 2026-03-16 5/250 2026-03-18 15:33 by cmz0325
[¿¼ÑÐ] Ò»Ö¾Ô¸985£¬±¾¿Æ211£¬0817»¯Ñ§¹¤³ÌÓë¼¼Êõ319Çóµ÷¼Á +6 Liwangman 2026-03-15 6/300 2026-03-18 13:21 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 307Çóµ÷¼Á +3 ÀäóÏ123 2026-03-17 3/150 2026-03-18 09:55 by macy2011
[¿¼ÑÐ] 265Çóµ÷¼Á +3 ÁºÁºÐ£Ð£ 2026-03-17 3/150 2026-03-18 09:12 by zhukairuo
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼²©] 26²©Ê¿ÉêÇë +3 1042136743 2026-03-17 3/150 2026-03-17 23:30 by ÇáËɲ»ÉÙËæ
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +6 Ϊѧ666 2026-03-16 6/300 2026-03-17 20:15 by peike
[¿¼ÑÐ] ²ÄÁϹ¤³Ìר˶µ÷¼Á +5 204818@lcx 2026-03-17 5/250 2026-03-17 17:27 by Little-xue
[¿¼ÑÐ] 26¿¼ÑÐÇóµ÷¼Á +6 ؼºêSir 2026-03-13 6/300 2026-03-17 16:13 by ×íÔÚ·çÀï
[¿¼ÑÐ] 285»¯¹¤Ñ§Ë¶Çóµ÷¼Á£¨081700£© +9 ²ñ¿¤Ã¨_ 2026-03-12 9/450 2026-03-17 10:18 by Sammy2
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +3 zhouzhen654 2026-03-16 3/150 2026-03-17 07:03 by laoshidan
[¿¼ÑÐ] Ò»Ö¾Ô¸211 0703·½Ïò310·ÖÇóµ÷¼Á +3 ŬÁ¦·Ü¶·112 2026-03-15 3/150 2026-03-16 16:44 by houyaoxu
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +4 z1z2z3879 2026-03-14 5/250 2026-03-14 16:30 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304ÇóBÇøµ÷¼Á +6 Çñgl 2026-03-12 7/350 2026-03-13 23:24 by Çñgl
[¿¼ÑÐ] 304Çóµ÷¼Á +7 7712b 2026-03-13 7/350 2026-03-13 21:42 by peike
[¿¼ÑÐ] 26µ÷¼Á/²ÄÁÏ¿ÆÑ§Ó빤³Ì/×Ü·Ö295/ÇóÊÕÁô +9 2026µ÷¼ÁÏÀ 2026-03-12 9/450 2026-03-13 20:46 by 18595523086
[¿¼ÑÐ] ¹¤¿Æ²ÄÁÏ085601 279Çóµ÷¼Á +8 À§ÓÚÐdz¿ 2026-03-12 10/500 2026-03-13 15:42 by ms629
[¿¼ÑÐ] 289Çóµ÷¼Á +3 ÀîÕþÓ¨ 2026-03-12 3/150 2026-03-13 11:02 by Çóµ÷¼Ázz
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +3 ´Þwj 2026-03-12 4/200 2026-03-12 19:33 by Çóµ÷¼Ázz
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û