| ²é¿´: 2214 | »Ø¸´: 6 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
121099Òø³æ (СÓÐÃûÆø)
|
[ÇóÖú]
GaussianÎÊÌ⣬excessive mixing of frozen core and valence orbitals ÒÑÓÐ1È˲ÎÓë
|
||
|
ÒÔÏÂÊÇÎļþÍ·£¬ÈçÐèÒªÆäËûÊý¾ÝÇëÃ÷ʾ¡£¡£¡£ Íò·Ö¸Ðл %nproc=2 %chk=uo2oh2_vdz.chk # mp2=fc/gen opt=tight pseudo=read pop=full ÒÔÏÂΪ¹¹ÐÍÓë»ù×é¡£¡£¡£ ÎÊÌâÈçÌâËùʾ excessive mixing of frozen core and valence orbitals SCF¼ÆËãÍê¾Í²»ÔÙ¼ÆËãÁË |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
¸ß˹ÀíÂÛÏà¹ØÖªÊ¶ |
» ²ÂÄãϲ»¶
´óÍåÇø´óѧÁõÌì»Ô¿ÎÌâ×éÕÐÊÕ2026¼¶²©Ê¿Éú£¨ÓëÖÐɽ´óѧÎïÀíѧԺÁªºÏÅàÑø£©
ÒѾÓÐ22È˻ظ´
PbSÁ¿×Óµã×ÏÍâÎüÊÕ
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ174È˻ظ´
±ÈÀûʱ³ãë´óѧÓë¹ú¼ÒÁôѧ»ù½ðί¹²Í¬×ÊÖú²©Ê¿Ñо¿ÉúCSC-KU Leuven PhD Scholarship
ÒѾÓÐ0È˻ظ´
ÇëÎÊËÄÇâß»à«ÈܽâµÄ¾ÛºÏÎïÓü״¼³Áµíʱ£¬ÈçºÎʹ³Áµí¹ý³Ì¼ÓËÙ£¿
ÒѾÓÐ2È˻ظ´
Â×¶Ø´óѧѧԺBenjamin Moss²©Ê¿ÕÐÊÕÈ˹¤ÖÇÄÜ¡¢Ôλ¹âÆ×¡¢´ß»¯Ïà¹Ø26Ä격ʿÉú
ÒѾÓÐ11È˻ظ´
Chemical Bonding at Surfaces and Interfaces,×î¾µäµÄÒ»±¾±íÃæÉÏ»¯Ñ§Ï໥×÷Óý̲Ä
ÒѾÓÐ0È˻ظ´
Öйú¿ÆÑ§Ôº³É¶¼É½µØÔÖº¦Óë»·¾³Ñо¿Ëù2026ÄêÌØ±ðÑо¿ÖúÀí£¨²©Ê¿ºó£©ÕÐÆ¸ÆôÊÂ
ÒѾÓÐ0È˻ظ´
³ÏÑûÓÐ־֮ʿ¼ÓÈë½ËÕ´óѧ»·¾³Ñ§ÔººÏ³ÉÉúÎïѧ¿ÎÌâ×飡(³¤ÆÚ½ÓÊÕѧ˶ר˶¡¢Ë¶²©Á¬¶Á)
ÒѾÓÐ16È˻ظ´
Ò»Ö¾Ô¸ÄÏ´óÀíÂÛÓë¼ÆË㻯ѧ·½Ïò£¨070300£©342·Ö£¬Çóµ÷¼Á
ÒѾÓÐ1È˻ظ´
»¶Ó»¯Ñ§¡¢»¯¹¤¡¢ÎïÀí¡¢²ÄÁÏ¡¢»ò¼ÆËã»ú±³¾°µÄ¿¼ÑÐ×Éѯ
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
Excessive mixing of frozen core and valence orbitals.
ÒѾÓÐ4È˻ظ´
121099
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 6 (Ó×¶ùÔ°)
- ½ð±Ò: 327.9
- É¢½ð: 3
- ºì»¨: 2
- Ìû×Ó: 76
- ÔÚÏß: 76.4Сʱ
- ³æºÅ: 1299508
- ×¢²á: 2011-05-18
- רҵ: ÀíÂۺͼÆË㻯ѧ
5Â¥2013-01-04 19:00:42
beefly
ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)
µØ¹µÓÍÒ±Á¶×¨¼Ò
-

ר¼Ò¾Ñé: +458 - QCÇ¿Ìû: 12
- Ó¦Öú: 88 (³õÖÐÉú)
- ½ð±Ò: 13021.2
- É¢½ð: 27307
- ºì»¨: 300
- Ìû×Ó: 4673
- ÔÚÏß: 927.1Сʱ
- ³æºÅ: 408372
- ×¢²á: 2007-06-21
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ¼ÆËãÄ£Äâ

2Â¥2013-01-02 20:59:02
121099
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 6 (Ó×¶ùÔ°)
- ½ð±Ò: 327.9
- É¢½ð: 3
- ºì»¨: 2
- Ìû×Ó: 76
- ÔÚÏß: 76.4Сʱ
- ³æºÅ: 1299508
- ×¢²á: 2011-05-18
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -773.766256744 A.U. after 24 cycles Convg = 0.4638D-08 -V/T = 2.7368 ExpMin= 2.12D-02 ExpMax= 3.21D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Largest valence mixing into a core orbital is 5.06D-01 Largest core mixing into a valence orbital is 4.89D-01 Excessive mixing of frozen core and valence orbitals. Error termination via Lnk1e in /share/apps/g09c01/g09/l801.exe at Wed Jan 2 03:23:38 2013. ÎļþĩβÊÇÕâÑùµÄ£¬ÔÚÕâÀï¾Í½áÊøÁË£¬ÕÒ²»µ½NFCµÈÐÅÏ¢¡£¡£¡£ |
3Â¥2013-01-03 01:33:09
beefly
ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)
µØ¹µÓÍÒ±Á¶×¨¼Ò
-

ר¼Ò¾Ñé: +458 - QCÇ¿Ìû: 12
- Ó¦Öú: 88 (³õÖÐÉú)
- ½ð±Ò: 13021.2
- É¢½ð: 27307
- ºì»¨: 300
- Ìû×Ó: 4673
- ÔÚÏß: 927.1Сʱ
- ³æºÅ: 408372
- ×¢²á: 2007-06-21
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ¼ÆËãÄ£Äâ

4Â¥2013-01-03 08:46:08














»Ø¸´´ËÂ¥