²é¿´: 1146  |  »Ø¸´: 4
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

sujialing

ľ³æ (СÓÐÃûÆø)

[ÇóÖú] GamessÓÅ»¯µÄÊÕÁ²ÏÞÏÞÖÆ ÒÑÓÐ1È˲ÎÓë

ÎÒ²ÉÓÃGamessµÄCASSCFÓÅ»¯Ò»¸ö½á¹¹£¬Óöµ½ÕâÑùµÄÎÊÌ⣬ÓÅ»¯Íê³É3¡¢4ºó¾Í»á³öÏÖ²»ÊÕÁ²µÄÇé¿ö
ITER     TOTAL ENERGY      DEL(E)  LAGRANGIAN ASYMMETRY   SQCDF  MICIT   DAMP
ÖеÄSQCDFÁдﵽ07¡¢08Ö®ºóÓֻص½00»òÕß01È»ºó¾ÍÎÞ·¨´ïµ½ÊÕÁ²±ê×¼ÁË¡£
ÎÒ³¢ÊÔ×Å·Å¿íÊÕÁ²±ê×¼£¬¿´Ê¹ÓÃ˵Ã÷ÀïÃæÓÐ$MCSCF ÀïÃæµÄENGTOL¹Ø¼ü´Ê $CONTRLÀïÃæµÄQMTTOL¿ÉÒÔ¿ØÖÆÊÕÁ²ÏÞ¡£
µ«ÊÇÎÒ×öÁ˼¸¸ö³¢ÊÔ·¢ÏÖÇé¿ö²¢Ã»ÓиÄÉÆ¡£ÎÒÏëÇë½Ìһϣ¬GamessÓÅ»¯ÈçºÎÉ趨ÊÕÁ²ÏÞ£¬Óöµ½ÕâÖÖÇé¿ö´ó¼ÒÒ»°ã¶¼Ôõô½â¾ö¡£Ð»Ð»£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ԽŬÁ¦£¬Ô½ÐÒÔË£¡
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

QuantumChemy

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
4Â¥: Originally posted by sujialing at 2014-06-30 08:43:02
ºÃµÄ£¬Ð»Ð»°¡£¡...

²»¿ÍÆø¿©
5Â¥2014-06-30 09:49:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

sujialing

ľ³æ (СÓÐÃûÆø)

ÄѵÀÃ×ÓÐÈËÖªµÀ£¿£¿£¿
ԽŬÁ¦£¬Ô½ÐÒÔË£¡
2Â¥2014-06-27 08:45:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

QuantumChemy

гæ (³õÈëÎÄ̳)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gkf¸ß: ½ð±Ò+2 2014-06-29 11:57:44
sujialing: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú 2014-06-30 08:42:51
Ìá¸ß»ý·Ö¾«¶È inttyp=hondo ; icut=11 itol=20 ÔÙÊÔÊÔ
3Â¥2014-06-29 11:44:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sujialing

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by QuantumChemy at 2014-06-29 11:44:06
Ìá¸ß»ý·Ö¾«¶È inttyp=hondo ; icut=11 itol=20 ÔÙÊÔÊÔ

ºÃµÄ£¬Ð»Ð»°¡£¡
ԽŬÁ¦£¬Ô½ÐÒÔË£¡
4Â¥2014-06-30 08:43:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ 070300 ѧ˶ 336·Ö Çóµ÷¼Á +5 vvÃÔ 2026-03-22 5/250 2026-03-23 07:36 by Iveryant
[¿¼ÑÐ] 293Çóµ÷¼Á +3 ÌÎÌÎWjt 2026-03-22 5/250 2026-03-22 22:21 by jiangpengfei
[¿¼ÑÐ] 310Çóµ÷¼Á +4 baibai1314 2026-03-16 4/200 2026-03-22 20:19 by edmund7
[¿¼ÑÐ] 311Çóµ÷¼Á +6 ¶¬Ê®Èý 2026-03-18 6/300 2026-03-22 20:18 by edmund7
[¿¼ÑÐ] 289²ÄÁÏÓ뻯¹¤£¨085600£©BÇøÇóµ÷¼Á +3 ÕâôÃû×ÖÕ¦Ñù 2026-03-22 4/200 2026-03-22 17:56 by ÔÆÃñ´óÀîÀÏʦ
[¿¼ÑÐ] »·¾³Ñ§Ë¶288Çóµ÷¼Á +6 ƤƤƤ123456 2026-03-22 6/300 2026-03-22 16:52 by i_cooler
[¿¼ÑÐ] ÉúÎïѧµ÷¼Á +5 Surekei 2026-03-21 5/250 2026-03-22 14:39 by tcx007
[¿¼ÑÐ] 291 Çóµ÷¼Á +3 »¯¹¤2026½ì±ÏÒµÉ 2026-03-21 3/150 2026-03-22 14:26 by ColorlessPI
[¿¼ÑÐ] 0856²ÄÁÏר˶353Çóµ÷¼Á +4 NIFFFfff 2026-03-20 4/200 2026-03-22 09:49 by 2026paper
[¿¼ÑÐ] 070300»¯Ñ§319Çóµ÷¼Á +7 ½õÀð0909 2026-03-17 7/350 2026-03-21 03:46 by JourneyLucky
[¿¼ÑÐ] 265Çóµ÷¼Á +3 Jack?k?y 2026-03-17 3/150 2026-03-21 03:17 by JourneyLucky
[¿¼ÑÐ] 299Çóµ÷¼Á +6 ¡÷С͸Ã÷* 2026-03-17 6/300 2026-03-21 02:42 by JourneyLucky
[¿¼ÑÐ] »¯Ñ§Çóµ÷¼Á +4 ÁÙÔó¾³llllll 2026-03-17 5/250 2026-03-21 02:23 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏʦ´ó 070300£¨»¯Ñ§£©304·ÖÇóµ÷¼Á +3 0703ÎäÜ·»ÛÑ©304 2026-03-18 3/150 2026-03-21 00:48 by JourneyLucky
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ +8 °²È«Éϰ¶£¡ 2026-03-16 8/400 2026-03-20 22:13 by luoyongfeng
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶µ÷¼Á +7 heming3743 2026-03-16 7/350 2026-03-20 19:31 by zhukairuo
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйúº£Ñó´óѧ£¬ÉúÎïѧ£¬301·Ö£¬Çóµ÷¼Á +5 1ËïÎò¿Õ 2026-03-17 6/300 2026-03-19 23:46 by zcl123
[¿¼ÑÐ] 320Çóµ÷¼Á0856 +3 ²»ÏëÆðÃû×Ö112 2026-03-19 3/150 2026-03-19 22:53 by ѧԱ8dgXkO
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +5 pupcoco 2026-03-17 8/400 2026-03-19 13:58 by houyaoxu
[¿¼²©] 26É격 +4 °Ë6°Ë68 2026-03-16 4/200 2026-03-17 13:00 by ÇáËɲ»ÉÙËæ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û