[molpro-user] Problem with partial optimization

Benj FitzPatrick benjfitz at uchicago.edu
Sat May 23 17:52:15 BST 2009

Have you tried the following?



---- Original message ----
>Date: Fri, 22 May 2009 08:17:38 -0400
>From: rsb20 at uakron.edu  
>Subject: [molpro-user] Problem with partial optimization  
>To: molpro-user at molpro.net
>Hi molpro users;
>I would like to thank you, especially Berger and Peter, for the 
>suggestion to fix problem with molpro. I am still facing problem with 
>the partial optimization of methylamine. For this I need to constrain 
>the dihedral angle. I have been able to do that in g03 but when I tried 
>on molpro it is showing following errors:
>r1=1.54, r2=1.069, r3=1.071, r4=1.07, r5=1.07, r6=1.07, a1=109.708, 
>a3=109.87, a4=108.33, a5=108.95, d1=180, d2=60.0, d3=60.0, d4=180.0
>           C;
>           N, C, r1;
>           H1, N, r2, C, a1;
>          H2, N, r3, C, a2, H1, -d1;
>          H3, C, r4, N, a3, H2, d2;
>          H4, C, r5, N, a4, H2, -d3;
>          H5, C, r6, N, a5, H2, -d4}
>The error in output :
>?internal coordinator/constraint is allowed only for slapof optimizer
>?the problem occurs in opt_inp1
>Then I tried to do alternatively as
>input file
>C     -0.000583670    0.001974822   -1.479670491
>N      0.001542237   -0.000651370    1.430505570
>H1    -0.005609368    1.900503337    2.113464323
>H2     0.009738396   -1.924531645    2.058816552
>H3     1.649583947   -0.941586470   -2.168982072
>H4    -1.659433862   -0.963836160   -2.115230653
>H5     -0.008755367    1.914969870   -2.134571020
>  optg,savexyz=ch3nh2.xyz
>  coord,bmat                  !Optimization in natural internal coordinates
>  method,diis                 !Optimization method: Geometry DIIS
>  optg,coord=bmat,method=diis
>The error in output is
>  ? Error
>  ? Too few geometry parameters given on zmatrix line
>  ? The problem occurs in zmatrix
>I would appreciate your help for the suggestion to fix this error.
>Thank you
>Molpro-user mailing list
>Molpro-user at molpro.net

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