24СʱÈÈÃŰæ¿éÅÅÐаñ    

Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 1247  |  »Ø¸´: 7
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

Abstrackt11

гæ (³õÈëÎÄ̳)

[ÇóÖú] µÚÒ»´Î·¢Ìû£¬Ð¡Å®ÇóÖú´óÉñ´óÅ£ÃÇÈý¸öÎÊÌâ ÒÑÓÐ2È˲ÎÓë

ÎÒÊÇÔÚ×ö½ðÊôÅäºÏÎïµÄµÚÒ»²½½á¹¹ÓÅ»¯¡£
ÎÊÌâÒ»£ºÊäÈëÎļþ£º # opt freq b3lyp/genecp nosymm
£¨ÎªÅäÌ岻ͬ²¿·ÖÉèÖûù×飩  C H O N S Cl 0   
                                            6-31+G(d)
                                            ****
                                            Zn 0
                                            lanl2dz  
                                            ****
È»ºóÔÚÕâÖÖÇé¿öÏ£¬¼ÆËã³öÀ´µÄÊä³öÎļþÀïÃæ£¬¾ÓÈ»£¡¾ÓÈ»...ûÓÐÖÕֹҲûÓб¨´í°¡£º
Êä³öÎļþ£º
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 3.51D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn=         0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
Symmetry not used in FoFCou.
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.
Restarting incremental Fock formation.
SCF Done:  E(RB3LYP) =  -3004.90976523     A.U. after   32 cycles
             Convg  =    0.6421D-08             -V/T =  2.0946
¸øÄúÃÇÌíÂé·³ÁË¡£ÇëÎÊÎÒÏëÒªÓÅ»¯½ðÊôпÅäºÏÎïµÄ½á¹¹£¬ÊäÈëÎļþÓ¦¸ÃÔõÑùÐ´ÄØ£¿£¨°üÀ¨ÄǸöÅäÌ岻ͬ²¿·Ö»ù×éµÄÉèÖã©°ÝÍÐÁË¡£

ÎÊÌâ¶þ£º
ͬÑùÊÇÊäÈëÎļþ# opt freq b3lyp/genecp nosymm£¬µ«ÊÇÓÐÒ»´ÎÊä³öÎļþÖгöÏÖÁ˲»ÊÕÁ²µÄ±¨´íÇé¿ö£¬Òò´ËÎÒ½«ÊäÈëÎļþ¸Ä³ÉÁË# opt freq b3lyp/genecp nosymm scf=maxcyc=500,½á¹û¾ÍÊDz¢Ã»Óб¨´íÒ²²¢Ã»ÓÐÖÕÖ¹£º
ÊäÈëÎļþ£º # opt freq=noraman b3lyp/genecp nosymm scf=maxcyc=500
×îÄ©¶ÎÊä³öÎļþ£º Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 3.51D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn=         0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
Symmetry not used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 500 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on             energy=1.00D-06.
No special actions if energy rises.
Restarting incremental Fock formation.

ÎÊÌâÈý£º
¸÷λ´óÅ£´óÉñÃÇ£¬ÇëÎÊСŮҪ¼ÆËã¹ÌÌåÓ«¹âµÄ»°£¬ÊDz»ÊDz»Óÿ¼ÂÇÈܼÁЧӦÁË£¬ÔÚÕâÖÖÇé¿öÏ£¬ÎÒµÄÏë·¨ÊÇ£º
1¡¢ÏȽøÐÐÅäºÏÎï»ù̬½á¹¹ÓÅ»¯
2¡¢½øÐд¹Ö±¼¤·¢
3¡¢¼¤·¢Ì¬½á¹¹ÓÅ»¯
СŮ¿´Ò»Ð©³æ³æµÄÎÊÌâÖÐÒ²ÓÐÀàËÆµÄ£¬ÏëÎÊÎÊÄúÃÇ£¬Èç¹ûÊÇ×ö½ðÊôÅäºÏÎïµÄÓ«¹â£¬ÄÇÇëÎÊÖ¸ÁîÓ¦¸ÃÔõÃ´Ð´ÄØ£¿
°ÝÍÐÄúÃÇÁË¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
Abstrackt11: ½ð±Ò+2, ¡ï¡ï¡ïºÜÓаïÖú, ллÄú 2015-09-12 11:59:49
1¡¢ÊäÈëÎļþ´óÖÂÉÏûÓÐÎÊÌ⣬×îºóØÍÊÆ»ù×éµÄ×Ô¶¨ÒåÉÏÓ¦¸Ãд³É
C H O N S Cl 0   
6-31+G(d)
    ****
  Zn 0
  lanl2dz  
    ****
  Zn 0
  lanl2dz

2¡¢ºÍ1Ò»Æð»Ø´ð°É£¬Ê×ÏÈÄãҪȷʵÊÇ»¹ÔÚË㻹ÊÇÎÞÔµÎÞ¹ÊÍ£µôÁË£¨¿´½ø³Ì£¬¿´CPUʹÓÃÂʵȵȷ½·¨£©¡£¡£¡£Èç¹ûÈ·¶¨ÊÇÎÞÔµÎÞ¹ÊÍ£µôÁË£¬ÄÇÖ»Óл»¸öϵͳ¿´¿´»á²»»á±¨´íÁË¡£±ÈÈçÄãÊÇwindowsÄã»»ÔÚlinuxÉÏÔÙÊÔÊÔ

3¡¢»ù±¾ÉϾÍÊÇÕâÑùµÄÁ÷³Ì¡£Ö¸Áî²Î¿¼¸ß˹ÊÖ²áÀïµÄÄǸöÀý×Ó°É
3Â¥2015-09-11 08:42:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

qchem

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÎÞ´íÎóµÄÖÕÖ¹¿ÉÄÜÊÇϵͳÎÊÌ⣬ÄãÓõÄʲô²Ù×÷ϵͳ£¿

·¢×ÔСľ³æAndroid¿Í»§¶Ë
2Â¥2015-09-11 07:03:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Abstrackt11

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by qchem at 2015-09-11 07:03:15
ÎÞ´íÎóµÄÖÕÖ¹¿ÉÄÜÊÇϵͳÎÊÌ⣬ÄãÓõÄʲô²Ù×÷ϵͳ£¿

¹þ¹þ£¬Ð»Ð»Äú£¬ÊÇѧУ»ú·¿³öÎÊÌâÁË
4Â¥2015-09-12 11:58:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Abstrackt11

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
3Â¥: Originally posted by ǹÏÂÓλê at 2015-09-11 08:42:25
1¡¢ÊäÈëÎļþ´óÖÂÉÏûÓÐÎÊÌ⣬×îºóØÍÊÆ»ù×éµÄ×Ô¶¨ÒåÉÏÓ¦¸Ãд³É
C H O N S Cl 0   
6-31+G(d)
    ****
  Zn 0
  lanl2dz  
    ****
  Zn 0
  lanl2dz

2¡¢ºÍ1Ò»Æð»Ø´ð°É£¬Ê×ÏÈÄãҪȷʵÊÇ»¹ÔÚË㻹ÊÇÎÞÔµ ...

1¡¢àÅàÅ£¬ÊǵçÄÔϵͳ³öÎÊÌâÁË¡£                             Zn 0
2¡¢ÇëÎÊØÍÊÆ»ù×éµÄ×Ô¶¨Ò壬ΪʲôÔÚ×îºó»¹Òª¼ÓÒ»¸ölanl2dz ÄØ£¿
3¡¢ÊǵÄÊǵģ¬Êǽ´×ϵÄÁ÷³Ì£¬Ð¡ÃÃÒѾ­°ÑÄǸöÀý×Ó¶ÁÁËÎÞÊý´ÎcycleÁË£¬¾ÍÊÇÔÚ×îºóÓ«¹â×÷ͼʱ..¾¹È»ÉµµôÁË£¬ÇëÎÊÔõÑù×öÓ«¹âͼѽ£¿ºá×ø±êµÄnmÊÇ...ÎÒÔÚµÚ¶þ´ÎtdÊä³öÎļþÖеõ½µÄnmô£¿ÄÇ×Ý×ø±êÄØ...СÃÃÕæµÄºÜɵ£¬ÇëÔ­ÁÂÎÒ
5Â¥2015-09-12 12:04:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 290µ÷¼ÁÉúÎï0860 +35 ÍÛ¹þ¹þ£¬¡£ 2026-04-11 41/2050 2026-04-14 23:47 by Xurambo2014
[¿¼ÑÐ] ²ÄÁϹ¤³Ì281»¹Óе÷¼Á»ú»áÂð +41 xaw. 2026-04-11 42/2100 2026-04-14 20:05 by honglizhao
[¿¼ÑÐ] 291 Çóµ÷¼Á +36 »¯¹¤2026½ì±ÏÒµÉ 2026-04-09 37/1850 2026-04-14 17:56 by lhj2009
[¿¼ÑÐ] 22408 312Çóµ÷¼Á +15 ÃÅ·ÃþÃþ 2026-04-14 16/800 2026-04-14 17:15 by zs92450
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄÏ´óѧÉúÎïѧѧ˶344 ÇóÉúÎïѧÏà¹Øµ÷¼Á/ÉúÎïÓëÒ½Ò© +8 ³¬È˲»»á·É@ 2026-04-08 8/400 2026-04-14 16:06 by zs92450
[¿¼ÑÐ] 297Çóµ÷¼Á +23 ORCHID1 2026-04-10 26/1300 2026-04-14 13:52 by ³ÂƤƤ
[¿¼ÑÐ] 085408¹âµçÐÅÏ¢¹¤³Ìר˶355Ò»Ö¾Ô¸³¤´º¹â»úËùµ÷¼Á +6 Íõymaa 2026-04-13 13/650 2026-04-14 11:33 by Íõymaa
[¿¼ÑÐ] ¿¼ÑÐÓ¢Ò»ÊýÒ»338·Ö +9 ³¤½­´óѧ¶«Ð£Çø 2026-04-13 10/500 2026-04-14 00:41 by Íõ¬Bè±
[¿¼ÑÐ] µ÷¼Á +6 ÇàµÆ²»¸º 2026-04-09 6/300 2026-04-11 20:35 by dongdian1
[¿¼ÑÐ] 270Çóµ÷¼Á +14 ÑîÀÖ369 2026-04-11 14/700 2026-04-11 20:16 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Çóµ÷¼Á +3 θ¾·ÂÎÀÛÁË 2026-04-11 5/250 2026-04-11 14:13 by luhong1990
[¿¼ÑÐ] Çóµ÷¼Á +6 archer.. 2026-04-09 8/400 2026-04-11 10:55 by zhq0425
[¿¼ÑÐ] 087100³õÊÔ311Çóµ÷¼Á +4 ÈÎÑÅÇÙ 2026-04-09 4/200 2026-04-11 10:33 by zhq0425
[¿¼ÑÐ] 288Çóµ÷¼Á +15 ´úfish 2026-04-09 16/800 2026-04-11 10:26 by wwj2530616
[¿¼ÑÐ] ±¾¿Æ211 ¹¤¿Æ085400 280·ÖÇóµ÷¼Á ¿É¿çרҵ +11 LZH£¨µÈ´ýµ÷¼ÁÖÐ 2026-04-10 11/550 2026-04-11 08:39 by zhq0425
[¿¼ÑÐ] 083200 305·Ö Çó¶þÂÖµ÷¼Á ²»½ÓÊÜ¿çרҵ +9 Claireyyyy 2026-04-09 10/500 2026-04-10 21:21 by Claireyyyy
[¿¼ÑÐ] 284Çóµ÷¼Á +9 ÈÃÎÒÉϰ¶°É°¢Î÷ 2026-04-09 11/550 2026-04-10 19:18 by ¾¸jing
[¿¼ÑÐ] 0858Çóµ÷¼Á 5+5 Gky09300550£¬ 2026-04-10 8/400 2026-04-10 19:13 by chemisry
[¿¼ÑÐ] Çóµ÷¼Á ²ÄÁÏÓ빤³Ì 324·Ö ר˶ +19 ôæôæÒ»ÊéÉú 2026-04-10 21/1050 2026-04-10 11:41 by wp06
[¿¼ÑÐ] 283µç×ÓÐÅÏ¢Çóµ÷¼Á +4 ÈýʯWL 2026-04-08 4/200 2026-04-09 10:21 by wp06
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û