| ²é¿´: 1789 | »Ø¸´: 5 | |||
Miracle922ͳæ (ÕýʽдÊÖ)
|
[ÇóÖú]
CCSD(T) 114³ö´í Çë°ïæ¿´¿´
|
|
****************************************** Gaussian 03: AM64L-G03RevE.01 11-Sep-2007 8-Jun-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=150MW -------------------------------------------------------- # opt freq uccsd(t)(maxcyc=500)/6-311+g(d,p) iop(5/13=1) -------------------------------------------------------- Warning: this job cannot use analytic gradients and so will do many energy evaluations. 1/29=20000,38=1/1,14; 2/17=6,18=5,29=3,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,13=1,38=5/2; 8/6=7,9=120000,10=2/1,4; 9/5=7,6=500,14=2/13; 6/7=2,8=2,9=2,10=2/1; 1//14(3); 2/29=3/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/29=3/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1/1,2,3; 4/5=5,7=2,16=3/1; 5/5=2,13=1,38=5/2; 8/6=7,9=120000,10=2/1,4; 9/5=7,6=500,14=2/13; 1//14(-6); 2/29=3/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 O 2.26415 -0.97141 0.11815 H 3.05189 -0.48931 0.41541 H 2.53037 -1.89098 -0.02649 Ti 0.45272 0.12711 -0.1655 O 0.72554 1.65931 0.14416 Ar -2.1922 -0.32885 0.0641 NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH INITIALIZATION PASS ************************************************ ** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ Error termination via Lnk1e in /public/software/gauss/g03/l114.exe at Sat Jun 8 19:45:32 2013. Job cpu time: 0 days 0 hours 0 minutes 11.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
» ²ÂÄãϲ»¶
¹þ¶û±õ¹¤Òµ´óѧ£¨ÉîÛÚ£©ÂÌÉ«»¯Ñ§ÍŶÓÕÐÊÕ2026ÄêÇï¼¾Èëѧ²©Ê¿Éú
ÒѾÓÐ11È˻ظ´
°Ä´óÀûÑÇÀ¥Ê¿À¼¿Æ¼¼´óѧPhD²©Ê¿½±Ñ§½ð
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ87È˻ظ´
ɽÎ÷´óѧ×ÊÔ´Óë»·¾³¹¤³ÌÑо¿Ëù»¯¹¤·ÖÀë/»·¾³¹¦ÄܲÄÁÏС×éÕÐÊÕ2026Ä격ʿÉú
ÒѾÓÐ3È˻ظ´
¡¾211²©Ê¿ÕÐÉú¡¿»·¾³»¯Ñ§¡¢µØÑ§¡¢¶¾Àí·½Ïò£¬Éó¤ÎÛȾÎïÇ¨ÒÆ×ª»¯½µ½â¡¢¼ÆËãÄ£ÄâÕßÓÅÏÈ
ÒѾÓÐ17È˻ظ´
ÇóÖúÈçºÎÀûÓÃvasp¼ÆËã´Å¹â¿Ë¶ûЧӦ
ÒѾÓÐ1È˻ظ´
070300×Ü·Ö298Çóµ÷¼Á
ÒѾÓÐ2È˻ظ´
Ò»Ö¾Ô¸ÏÃÃÅ´óѧ»¯Ñ§Ñ§Ë¶307Çóµ÷¼Á
ÒѾÓÐ10È˻ظ´
Ò»Ö¾Ô¸ÄÏʦ´ó0703»¯Ñ§ 275Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
ÀíÂÛÓë¼ÆË㻯ѧ·½Ïòµ÷¼Á¡ª¡ª³õÊÔ388·Ö£¨Êýѧ144£©
ÒѾÓÐ0È˻ظ´
A Çø¹ýÏ߾ͿÉÉê£¡ÖØÇìË«·Ç¹«°ì¸ßУ 0856µ÷¼Á£¬½ÓÊÜ¿çרҵ£¡ÄÉÃײÄÁÏ / Èó»¬ÈÈÃÅ·½Ïò
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

beefly
ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)
µØ¹µÓÍÒ±Á¶×¨¼Ò
-

ר¼Ò¾Ñé: +458 - QCÇ¿Ìû: 12
- Ó¦Öú: 88 (³õÖÐÉú)
- ½ð±Ò: 13022.2
- 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¥2013-06-09 09:52:17
Miracle922
ͳæ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3.8
- É¢½ð: 543
- ºì»¨: 40
- Ìû×Ó: 685
- ÔÚÏß: 296.2Сʱ
- ³æºÅ: 453365
- ×¢²á: 2007-11-06
- ÐÔ±ð: GG
- רҵ: ´ß»¯»¯Ñ§

3Â¥2013-06-09 11:27:51
dreamyeye
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 39 (СѧÉú)
- ½ð±Ò: 2029.6
- É¢½ð: 209
- ºì»¨: 7
- Ìû×Ó: 1049
- ÔÚÏß: 357.9Сʱ
- ³æºÅ: 577095
- ×¢²á: 2008-06-22
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
4Â¥2013-06-09 15:00:25
yanrding
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 114 (¸ßÖÐÉú)
- ½ð±Ò: 192.9
- É¢½ð: 601
- ºì»¨: 10
- Ìû×Ó: 594
- ÔÚÏß: 207.5Сʱ
- ³æºÅ: 1000562
- ×¢²á: 2010-04-19
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+2 2013-06-11 01:35:31
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+2 2013-06-11 01:35:31
|
z×ø±êÀïÃæ£¬ÓÃ×Öĸ´úÌæÒªÓÅ»¯µÄ±äÁ¿£¬ÀýÈç O H 1 r H 1 r 2 a r=1.0 a=100.0 |
» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

5Â¥2013-06-09 15:01:42
Miracle922
ͳæ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3.8
- É¢½ð: 543
- ºì»¨: 40
- Ìû×Ó: 685
- ÔÚÏß: 296.2Сʱ
- ³æºÅ: 453365
- ×¢²á: 2007-11-06
- ÐÔ±ð: GG
- רҵ: ´ß»¯»¯Ñ§

6Â¥2013-06-09 21:21:55














»Ø¸´´ËÂ¥
Miracle922