From owner-chemistry@ccl.net Mon Aug 8 12:50:28 2005 From: "CCL" To: CCL Subject: CCL: MM microiterations different in 2 ONIOM calculations Message-Id: <-28954-050808120826-16469-jTKKlThOvCLwkE03HCXsVw ~~ server.ccl.net> X-Original-From: "Crous Werner " Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C59C33.650989EE" MIME-Version: 1.0 Sent to CCL by: "Crous Werner " This is a multi-part message in MIME format. ------_=_NextPart_001_01C59C33.650989EE Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear CCL =20 Sorry to bother you, but I can not figure out what is wrong with my input. I have tried numerous things, but nothing seems to work.=20 =20 In the one case I specified the parameters for the force-field in my QM/MM calculation as it is in the original article and in another calculation I used the internal MM-parameters of g03.=20 =20 Although there is no difference in my input except for the parameters that I set, I do not get the same result. I compared the output of the microiterations of the first MM-optimization before the reevaluation of the wavefunction. At step 85 the output of the 2 calculations starts to differ. Is there something wrong with the MM-optimizer in g03 when one specifies the MM-parameters? I did repeat both calculations and every time I got the same results. =20 Input where MM-parameters are specified: =20 %mem=3D512MB #ONIOM(MP2/6-311+G(d,p):UFF=3Dsoftfirst)=3DEmbedcharge = opt=3D(Maxcycle=3D5) nosymm=20 =20 ONIOM calculation for HF dimer with embedded charge =20 =20 0,1,0,1,0,1 F-F_ 0 -0.141202 0.020368 -0.207179 H H-H_ 0 -0.100440 0.021165 0.713060 H F-F_--0.461245 0 0.273134 -0.029766 2.549231 L=20 H-H_-0.487349 0 1.108664 -0.176795 2.904014 L =20 NonBon 2 1 0 0 0.000 0.000 0.000 0.000 0.000 0.000 VdW F_ 3.364 0.05 VdW H_ 2.886 0.044 =20 Input where internal parameters are used: =20 %mem=3D512MB #ONIOM(MP2/6-311+G(d,p):UFF)=3DEmbedcharge opt=3D(Maxcycle=3D5) nosymm=20 =20 ONIOM calculation for HF dimer with embedded charge =20 =20 0,1,0,1,0,1 F-F_ 0 -0.141202 0.020368 -0.207179 H H-H_ 0 -0.100440 0.021165 0.713060 H F-F_--0.461245 0 0.273134 -0.029766 2.549231 L H-H_-0.487349 0 1.108664 -0.176795 2.904014 L =20 Yours sincerely Werner Crous =20 =20 =20 =20 =20 =20 ------_=_NextPart_001_01C59C33.650989EE Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear CCL

 

Sorry to bother you, but I can not figure out what is = wrong with my input. I have tried numerous things, but nothing seems to work. =

 

In the one case I specified the parameters for the force-field in my QM/MM calculation as it is in the original article and = in another calculation I used the internal MM-parameters of g03. =

 

Although there is no difference in my input except = for the parameters that I set, I do not get the same result. I compared the = output of the microiterations of the first MM-optimization before the reevaluation = of the wavefunction. At step 85 the output of the 2 calculations starts to = differ. Is there something wrong with the MM-optimizer in g03 when one specifies = the MM-parameters? I did repeat both calculations and every time I got the same = results.

 

Input where MM-parameters are = specified:

 

%mem=3D512MB

#ONIOM(MP2/6-311+G(d,p):UFF=3Dsoftfirst)=3DEmbedcharge opt=3D(Maxcycle=3D5) nosymm

 

ONIOM calculation for HF dimer with embedded charge 

 

0,1,0,1,0,1

F-F_          =    0           -0.141202    0.020368   -0.207179   = H

H-H_          =    0          -0.100440    0.021165    0.713060    H

F-F_--0.461245   = 0           0.273134   -0.029766    2.549231    L

H-H_-0.487349    = 0           1.108664   -0.176795    2.904014    L

 

NonBon 2 1 0 0 0.000 0.000 0.000 = 0.000 0.000 0.000

VdW F_ 3.364 0.05

VdW H_ 2.886 0.044

 

Input where internal parameters are = used:

 

%mem=3D512MB

#ONIOM(MP2/6-311+G(d,p):UFF)=3DEmbedcharge opt=3D(Maxcycle=3D5) nosymm

 

ONIOM calculation for HF dimer with embedded charge 

 

0,1,0,1,0,1

F-F_          =     0          = -0.141202    0.020368   -0.207179   H

H-H_          =     0          -0.100440    0.021165    = 0.713060   H

F-F_--0.461245    0        =    0.273134   -0.029766    2.549231   L

H-H_-0.487349     0         =   1.108664   -0.176795    2.904014   L

 

Yours sincerely

Werner Crous

 

 

 

 

 

 

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