[molpro-user] convergence of Cs symmetry

[Kirk Peterson]

As the program reports at the end, the problem is not in the  
optimization per se, but in Multi.  Take
a look at the long output (the .log file) and see what's going on  
with the convergence in your CASSCF. Perhaps
you need to rethink your active space or just start it again using  
the geometry of this first optimization step.

-Kirk

On Apr 30, 2007, at 9:15 AM, tnc5 at uakron.edu wrote:

> The following imput for the methanol molecule with the output is  
> given below
> ***ch3ohequil
> roh=1.833235465, rco=2.713960271, ahco=106.28015305,  
> rch2=2.068934619, rch=2.056380697, acoh=106.27510760,  
> ahco2=112.13381441, da=61.41747584, dc=180
> geometry={Z;
>           C;
>           O, C, rco;
>           H1,O, roh, C, acoh;
>           H2,C, rch, O, ahco, H1, dc;
>           H3,C, rch2,O, ahco2,H1, da;
>           H4,C, rch2,O, ahco2,H1, -da}
>
> basis=vtz
>
> {hf;occ,7,2;wf,18,1,0}
>
> {multi;closed,2;occ,9,3;wf,18,1,0}
>
> optg
>
> I obtained the following output
>
>  PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and  
> H.-J. Werner
>
>
>  *** Long output written to logfile /Users/trocia/Desktop/ 
> molpromethanol/molmeth/optimvtz.log ***
>
>
>  Geometry optimization using default procedure for command MULTI
>
>  Geometry written to block  1 of record 700
>
>  Making model hessian for Z-matrix coordinates
>
>  Quadratic Steepest Descent - Minimum Search
>
>  Optimization point 1
>
>  Variable                      Last           Current         
> Next           Gradient       Hessian
>
>  E(MULTI000) / Hartree       0.00000000  -115.18353499     0.00000000
>  RCO / BOHR                  0.00000000     2.71396027      
> 2.71426044    -0.00003862     0.59798465
>  ROH / BOHR                  0.00000000     1.83323547      
> 1.82412077     0.00617776     0.68802018
>  ACOH / DEGREE               0.00000000   106.27510760    
> 106.70270177    -0.00003999     0.00009876
>  RCH / BOHR                  0.00000000     2.05638070      
> 2.04398157     0.00605234     0.48997670
>  AHCO / DEGREE               0.00000000   106.28015305    
> 106.41733895     0.00000043     0.00010135
>  DC / DEGREE                 0.00000000   180.00000000    
> 180.00000000     0.00000000     0.00000000
>  RCH2 / BOHR                 0.00000000     2.06893462      
> 2.05534846     0.01306849     0.95822258
>  AHCO2 / DEGREE              0.00000000   112.13381441    
> 111.83931928     0.00006062     0.00023214
>  DA / DEGREE                 0.00000000    61.41747584     
> 61.32399141    -0.00000158     0.00020501
>  Convergence:                0.00000000  (line search)      
> 0.02262739     0.01621439  (total)
>  ? Error
>  ? No convergence
>  ? The problem occurs in Multi
>
>  ERROR EXIT
>  CURRENT STACK:      MAIN
>
>
>   
> ********************************************************************** 
> ************************************************************
>  DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
>               1      21       59.39       500      610       
> 700      900      950      970     1000     1100     1400     1410
>                                           VAR    BASINP    GEOM     
> SYMINP    ZMAT    AOBASIS   BASIS      S        T        V
>
>
> I used the following output to alleviate this error
>
> **ch3ohequil
> roh=1.833235465, rco=2.713960271, ahco=106.28015305,  
> rch2=2.068934619, rch=2.056380697, acoh=106.27510760,  
> ahco2=112.13381441, da=61.41747584, dc=180
> geometry={Z;
>           C;
>           O, C, rco;
>           H1,O, roh, C, acoh;
>           H2,C, rch, O, ahco, H1, dc;
>           H3,C, rch2,O, ahco2,H1, da;
>           H4,C, rch2,O, ahco2,H1, -da}
>
> basis=vtz
>
> {hf;occ,7,2;wf,18,1,0}
>
> {multi;closed,2;occ,9,3;wf,18,1,0}
>
> {optg;hessian,nomodel}
>
> The following output
>
> PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.- 
> J. Werner
>
>
>  *** Long output written to logfile /Users/trocia/Desktop/ 
> molpromethanol/molmeth/test.log ***
>
>
>  Geometry optimization using default procedure for command MULTI
>
>  Geometry written to block  1 of record 700
>
>  Quadratic Steepest Descent - Minimum Search
>
>  Optimization point 1
>
>  Variable                      Last           Current         
> Next           Gradient       Hessian
>
>  E(MULTI000) / Hartree       0.00000000  -115.18353499     0.00000000
>  RCO / BOHR                  0.00000000     2.71396027      
> 2.71399889    -0.00003862     1.00000000
>  ROH / BOHR                  0.00000000     1.83323547      
> 1.82705770     0.00617776     1.00000000
>  ACOH / DEGREE               0.00000000   106.27510760    
> 106.40639809    -0.00003999     0.00030462
>  RCH / BOHR                  0.00000000     2.05638070      
> 2.05032836     0.00605234     1.00000000
>  AHCO / DEGREE               0.00000000   106.28015305    
> 106.27874627     0.00000043     0.00030462
>  DC / DEGREE                 0.00000000   180.00000000    
> 180.00000000     0.00000000     0.00030462
>  RCH2 / BOHR                 0.00000000     2.06893462      
> 2.05586613     0.01306849     1.00000000
>  AHCO2 / DEGREE              0.00000000   112.13381441    
> 111.93480387     0.00006062     0.00030462
>  DA / DEGREE                 0.00000000    61.41747584     
> 61.42265555    -0.00000158     0.00030462
>  Convergence:                0.00000000  (line search)      
> 0.01621439     0.01621439  (total)
>  ? Error
>  ? No convergence
>  ? The problem occurs in Multi
>
>  ERROR EXIT
>  CURRENT STACK:      MAIN
>
>
>   
> ********************************************************************** 
> ************************************************************
>  DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
>               1      21       59.38       500      610       
> 700      900      950      970     1000     1100     1400     1410
>                                           VAR    BASINP    GEOM     
> SYMINP    ZMAT    AOBASIS   BASIS      S        T        V
>
>  should i do a noreorient
>
>