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xuelinglei

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ykwang

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heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡ 2010-11-16 12:23:27
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Originally posted by xuelinglei at 2010-11-16 11:06:26:
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GaussianÊÖ²áÉÏ˵µÃºÜÇå³þ£¬ÄãÓ¦¸ÃÈ¥²éһϣ¬¹Ø¼ü×ÖÊÇcounterpoise¡£
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%Chk=bsseFe
%Mem=500MB
%Nproc=4
#T  B3LYP/genecp counterpoise=2 opt freq

bsse correct with counterpoise, lanl2dz for Fe, 6-311+G(d,p) for O and H

2 5
26   -0.570659    0.000000    0.000000 2
  8    1.366493    0.000000    0.000000 1
  1    1.952522    0.789760    0.000150 1
  1    1.952675   -0.789682    0.000150 1

Fe 0
lanl2dz
****
H O 0
6-311+G(d,p)
****

Fe 0
lanl2dz

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Charge =  2 Multiplicity = 5 in supermolecule
Charge =  2 Multiplicity = 5 in fragment  1.
Charge =  2 Multiplicity = 5 in fragment  2.
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ykwang

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heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡ 2010-11-16 12:23:20
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Originally posted by xuelinglei at 2010-11-16 11:43:35:
ÎҲ鿴ÊÖ²áÁË£¬ÊÖ²áÉÏÒ²ÊÇÖ¸¶¨Õû¸ö·Ö×ӵĵçºÉÓë×ÔÐý×ÔÓɶȡ£
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%Chk=bsseFe
%Mem=500MB
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#T  B3LYP/genecp counterpoise=2 opt freq
bsse correct with counterpoise, lanl2dz for  ...

ÈÏÕæ¿´Ò»ÏÂGaussianÊÖ²áÉϸøµÄÀý×Ó£¨Counterpoise Input. Here are examples using a Z-matrix (left)£©£¬Ó¦¸ÃÓÃZ-¾ØÕ󣬲»ÊÇÔÚÖ±½Ç×ø±êÖÐÖ¸¶¨¡£
Nothing_Is_Impossible!
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xuelinglei

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0,1,0,3,1,2
O,0.0,0.0,0.0,1 structures begin here   
O,1,ROO,2                             
X,1,1.,2,X3O                           
H,1,RO1H,3,HOX3,2,90.,0,1               
H,1,RO1H,3,HOX3,2,-90.,0,1
X,2,1.,1,52.5,3,180.,0
H,2,RO2H1,6,H7OX,1,180.,0,2
H,2,RO2H2,6,H8OX,1,0.,0,2

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xuelinglei

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ÒýÓûØÌû:
Originally posted by ykwang at 2010-11-16 12:02:34:


ÈÏÕæ¿´Ò»ÏÂGaussianÊÖ²áÉϸøµÄÀý×Ó£¨Counterpoise Input. Here are examples using a Z-matrix (left)£©£¬Ó¦¸ÃÓÃZ-¾ØÕ󣬲»ÊÇÔÚÖ±½Ç×ø±êÖÐÖ¸¶¨¡£

ÇëÎÊÀý×ÓÀïX,1,1.,2,X3O Óë X,2,1.,1,52.5,3,180.,0Á½ÐÐʲôÒâ˼£¿ÁíÍâÔõô»¹ÓÐH7 H8?
Àý×ÓÓëÒ»°ãµÄZ-matrix²»Ò»Ñù£¬Ç°ÈýÐл¹ÄÜ¿´¶®£¬ºóÃæµÄ¾Íû¿´¶®£¬Àý×ÓÊäÈë×ø±êÈçÏ£¬ÇëÄÍÐÄÖ¸½Ì£¬Ð»Ð»£¡
0,1,0,3,1,2
O,0.0,0.0,0.0,1 structures begin here   
O,1,ROO,2                             
X,1,1.,2,X3O                           
H,1,RO1H,3,HOX3,2,90.,0,1               
H,1,RO1H,3,HOX3,2,-90.,0,1
X,2,1.,1,52.5,3,180.,0
H,2,RO2H1,6,H7OX,1,180.,0,2
H,2,RO2H2,6,H8OX,1,0.,0,2

×îºÃ×ö¸öÏêϸµÄ˵Ã÷£¡¸ÃÀý×ÓÊDz»ÊÇ(H2O)2Á½¸öË®·Ö×ÓµÄZ-matrix£¿
8Â¥2010-11-16 16:43:02
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Q0,S0,Q1,S1,Q2,S2
xxxx  1
xxxx  1
xxxx  2

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Anewday,anewhour,anewminute,anewpeople.
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ykwang

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Originally posted by xuelinglei at 2010-11-16 16:43:02:
ÇëÎÊÀý×ÓÀïX,1,1.,2,X3O Óë X,2,1.,1,52.5,3,180.,0Á½ÐÐʲôÒâ˼£¿ÁíÍâÔõô»¹ÓÐH7 H8?
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0,1,0,3,1,2
...

×¢Ò⣬ÔÚдZ-¾ØÕóʱΪÁË·½±ã³£ÒýÈë¡°Ð顱ԭ×Ó£¨Dummy Atom£©£¬·ûºÅ¹æ¶¨ÎªX¡£ËùÒÔ¡°X, 1, 1., 2, X3O¡± ÃèÊöµÄÊǵÚÒ»ÐéÔ­×Ó£¬¡°X, 2, 1., 1,52.5,3,180.,0¡±ÃèÊöµÄÊǵڶþ¸öÐéÔ­×Ó¡£ÓÉÓÚ¸ÃÀýÖÐÓÐÁ½¸öH2O·Ö×Ó£¬ÔÙ¼ÓÁ½¸öÐéÔ­×ÓX£¬¹Ê×ܵÄÔ­×ÓÊýÊÇ8¸ö£¬×ÔÈ»¿ÉÒÔÓÐH7ºÍH8´æÔÚ¡£´ËÍ⣬¸ÃÀýǰÈýÐкö®£¬ºóÃæµÄ¾ÍÊDZê×¼Z-¾ØÕóµÄ¸ñʽ£¬Ö»²»¹ýÔÚ¶þÃæ½ÇÖ®ºó¶àдһ¸ö0¶øÒÑ¡£
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[ Last edited by ykwang on 2010-11-16 at 17:38 ]
Nothing_Is_Impossible!
10Â¥2010-11-16 17:29:44
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