| ²é¿´: 495 | »Ø¸´: 7 | |||
| µ±Ç°Ö÷ÌâÒѾ´æµµ¡£ | |||
| ¡¾Óн±½»Á÷¡¿»ý¼«»Ø¸´±¾Ìû×Ó£¬²ÎÓë½»Á÷£¬¾ÍÓлú»á·ÖµÃ×÷Õß visionary µÄ 1 ¸ö½ð±Ò | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
visionaryͳæ (³õÈëÎÄ̳)
|
[½»Á÷]
ÇóÖú: ʹÓÃQCISD·½·¨Ê±,³öÏÖ writwa ´íÎó
|
||
|
ÎÒÓÃ#p qcisd(full)/6-311g(d) freq ÃüÁî¼ÆËãʱ³öÏÖ´íÎó£¬ÈçÏ£º ********************** Norm of the A-vectors is 3.5267454D-06 conv= 1.00D-06. RLE energy= -0.6158190012 DE(Z) -0.61581900D+00 E(Z)= -0.19310866573D+03 NORM(A)= 0.11179134D+01 Iteration Nr. 18 ********************** Norm of the A-vectors is 2.3732986D-06 conv= 1.00D-06. RLE energy= -0.6158190029 DE(Z) -0.61581900D+00 E(Z)= -0.19310866573D+03 NORM(A)= 0.11179134D+01 Iteration Nr. 19 ********************** writwa Ï£Íû¸÷λ¸ßÊÖ°ïæ½â´ðһϡ£ ÎÒ¼Ó¹ýmaxdisk=f8oomb µ«ÊDz»ÐУ¬»¹Êdzö´í¡£¼ÓÈëconver=5 ËãÁ˺ü¸Ì죬²»³ö½á¹û£¬¼±ÅθßÊÖ°ïæ¡££¡£¡ [ Last edited by zzgyb on 2008-1-10 at 12:08 ] |
» ²ÂÄãϲ»¶
ÉîÛÚÐÅÏ¢Ö°Òµ¼¼ÊõѧԺ2026Äê½ÌʦÕÐÆ¸¹«¸æ£¨×îУ©
ÒѾÓÐ0È˻ظ´
Ñо¿ÉúÕÐÉú
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ123È˻ظ´
ɽÎ÷´óѧ×ÊÔ´Óë»·¾³¹¤³ÌÑо¿Ëù»¯¹¤·ÖÀë/»·¾³¹¦ÄܲÄÁÏС×éÕÐÊÕ2026Ä격ʿÉú
ÒѾÓÐ3È˻ظ´
Ò»Ö¾Ô¸ÄÏʦ´ó0703»¯Ñ§ 275Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
A Çø¹ýÏ߾ͿÉÉê£¡ÖØÇìË«·Ç¹«°ì¸ßУ 0856µ÷¼Á£¬½ÓÊÜ¿çרҵ£¡ÄÉÃײÄÁÏ / Èó»¬ÈÈÃÅ·½Ïò
ÒѾÓÐ0È˻ظ´
»¶Óµ÷¼Á³¤½Ê¦·¶Ñ§ÔºÌÀÀÏʦ¿ÎÌâ×éµÄ˶ʿÑо¿Éú
ÒѾÓÐ0È˻ظ´
Öйúµç»ú¹¤³Ìѧ±¨µÄͶ¸åϵͳ
ÒѾÓÐ0È˻ظ´
µ÷¼Á
ÒѾÓÐ0È˻ظ´
µ÷¼Á
ÒѾÓÐ0È˻ظ´
µ÷¼Á
ÒѾÓÐ0È˻ظ´
visionary
ͳæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 108
- Ìû×Ó: 27
- ÔÚÏß: 8Сʱ
- ³æºÅ: 368860
- ×¢²á: 2007-05-12
- ÐÔ±ð: GG
- רҵ: ½á¹¹»¯Ñ§
|
"ÁÙʱ¶ÁдÎļþÊDz»ÊÇ»®·ÖÁË?" Õâ¾ä»°Ê²Ã´Òâ˼,ÎÒ²»Ã÷°×¡£ ÎÒÉÏÃæÌùµÄ¾ÍÊÇÊä³öÎļþµÄ×îºóÒ»¶Î¡£ÔÙÌùһЩ£º ********************** Norm of the A-vectors is 1.2847471D-06 conv= 1.00D-06. RLE energy= -0.6350624363 DE(Corr)= -0.63506244 E(CORR)= -193.12790917 Delta=-9.36D-10 NORM(A)= 0.11265049D+01 Iteration Nr. 39 ********************** Norm of the A-vectors is 1.0418416D-06 conv= 1.00D-06. RLE energy= -0.6350624361 DE(Corr)= -0.63506244 E(CORR)= -193.12790917 Delta=-2.76D-11 NORM(A)= 0.11265048D+01 Iteration Nr. 40 ********************** Norm of the A-vectors is 9.2950506D-07 conv= 1.00D-06. RLE energy= -0.6350624369 DE(Corr)= -0.63506244 E(CORR)= -193.12790917 Delta= 2.26D-10 NORM(A)= 0.11265049D+01 Largest amplitude= 5.18D-02 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** Norm of the A-vectors is 2.4862017D-01 conv= 1.00D-06. RLE energy= -0.6351280893 DE(Z) -0.61722865D+00 E(Z)= -0.19311007538D+03 NORM(A)= 0.11265317D+01 Iteration Nr. 2 ********************** Norm of the A-vectors is 2.4943793D-01 conv= 1.00D-06. RLE energy= -0.6350926470 DE(Z) -0.61723298D+00 E(Z)= -0.19311007972D+03 NORM(A)= 0.11265178D+01 Iteration Nr. 3 ********************** Norm of the A-vectors is 2.4900814D-01 conv= 1.00D-06. RLE energy= -0.6350332464 DE(Z) -0.61723074D+00 E(Z)= -0.19311007748D+03 NORM(A)= 0.11264920D+01 Iteration Nr. 4 ********************** Ê¡ÂÔһЩ£¬ÏÂÃæ½Ó×Å ********************** Norm of the A-vectors is 1.6103809D-05 conv= 1.00D-06. RLE energy= -0.6158189889 DE(Z) -0.61581900D+00 E(Z)= -0.19310866573D+03 NORM(A)= 0.11179132D+01 Iteration Nr. 15 ********************** Norm of the A-vectors is 9.7824588D-06 conv= 1.00D-06. RLE energy= -0.6158189804 DE(Z) -0.61581898D+00 E(Z)= -0.19310866571D+03 NORM(A)= 0.11179133D+01 Iteration Nr. 16 ********************** Norm of the A-vectors is 6.1213031D-06 conv= 1.00D-06. RLE energy= -0.6158189943 DE(Z) -0.61581899D+00 E(Z)= -0.19310866572D+03 NORM(A)= 0.11179134D+01 Iteration Nr. 17 ********************** Norm of the A-vectors is 3.5267454D-06 conv= 1.00D-06. RLE energy= -0.6158190012 DE(Z) -0.61581900D+00 E(Z)= -0.19310866573D+03 NORM(A)= 0.11179134D+01 Iteration Nr. 18 ********************** Norm of the A-vectors is 2.3732986D-06 conv= 1.00D-06. RLE energy= -0.6158190029 DE(Z) -0.61581900D+00 E(Z)= -0.19310866573D+03 NORM(A)= 0.11179134D+01 Iteration Nr. 19 ********************** writwa ÔÚÕâÀïÒª¸ÐлÌú³æÍ¬Ñ§µÄ°ïÖú£¬Ð»Ð»£¡Ôõô¸øÄã½ð±Ò£¬ÇëÌáʾһÏ¡£ |
3Â¥2007-12-18 09:27:06
wonderflyer
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 5934.9
- É¢½ð: 1999
- ºì»¨: 1
- Ìû×Ó: 556
- ÔÚÏß: 204.7Сʱ
- ³æºÅ: 469034
- ×¢²á: 2007-11-28
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡ï ¡ï
zzgyb(½ð±Ò+2,VIP+0):ллÄãµÄ²ÎÓ룬ϣÍû¼ÌÐø¹Ø×¢¼ÆËãÄ£Äâ°æ
zzgyb(½ð±Ò+2,VIP+0):ллÄãµÄ²ÎÓ룬ϣÍû¼ÌÐø¹Ø×¢¼ÆËãÄ£Äâ°æ
| ÄãµÄ¼ÆËãÊDz»ÊÇ»¹Ã»ÓÐËãµ½FREQ£¬×ÔÇ¢³¡ÄÜÁ¿»¹Ã»Ëã³öÀ´¾Í³öÏÖÒÔÉÏÎÊÌâÁË£¿ÁÙʱ¶ÁдÎļþÊDz»ÊÇ»®·ÖÁË£¿Äã°ÑÊä³ö½á¹ûÎļþÄܲ»ÄÜÌùÈ«µã¶ù£¿Ìáʾµ½ÄÄÒ»²½³öµÄ´í£¿ |
2Â¥2007-12-17 17:31:22
hdh912
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1180.9
- É¢½ð: 26
- Ìû×Ó: 842
- ÔÚÏß: 72.9Сʱ
- ³æºÅ: 387166
- ×¢²á: 2007-05-30
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
4Â¥2007-12-18 13:00:32
visionary
ͳæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 108
- Ìû×Ó: 27
- ÔÚÏß: 8Сʱ
- ³æºÅ: 368860
- ×¢²á: 2007-05-12
- ÐÔ±ð: GG
- רҵ: ½á¹¹»¯Ñ§
5Â¥2007-12-18 21:31:20













»Ø¸´´ËÂ¥