[molpro-user] energy gradients

Wed May 9 16:54:56 BST 2007

Dear Molpro Users,
For some reason I cant get my frequency calculation to calculate the 
forces numerically.  Instead it defaults to the alaska program to 
calculate the gradients which also fails.
Note the geometry optimization works fine using the numerical gradients, 
but the analytical gradients also fail. In the molpro manual it says 
that analytical gradients should be available for RKS so i'm not sure 
what is going wrong. I'm using version 2006.1
Any help would be appreciated.

My input is for the C6H5 radical:
basis={
!
!  Literature Citation
!Elements                             
References                              
!--------                             
----------                              
! H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 
(1989).                   
! He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 
(1994).    
!Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 
(1989).                   
!Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be 
published)                  
!Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 
(1993).    
!Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 
(2002).     
!
!  POLARIZATION AND/OR DIFFUSE FUNCTIONS
!Elements                             
References                              
!--------                             
---------                               
! H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 
(1989).                   
! He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 
(1994).   
! B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. 
Phys. 96,
!         6769 
(1992).                                                        
!Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 
(1993).     
!
! HYDROGEN     (4s,1p) -> [2s,1p]                               
! HYDROGEN     Diffuse (1s,1p)                                  
s,H 
,0.130100000E+02,0.196200000E+01,0.444600000E+00,0.122000000E+00,0.297400000E-01
c,1.4, 0.196850000E-01, 0.137977000E+00, 0.478148000E+00, 0.501240000E+00
c,4.4, 0.100000000E+01
c,5.5, 0.100000000E+01
p,H ,0.727000000E+00,0.141000000E+00
c,1.1, 0.100000000E+01
c,2.2, 0.100000000E+01
!
! CARBON       (9s,4p,1d) -> [3s,2p,1d]                         
! CARBON       Diffuse (1s,1p,1d)                               
s,C 
,0.666500000E+04,0.100000000E+04,0.228000000E+03,0.647100000E+02,0.210600000E+02,0.749500000E+01,0.279700000E+01,0.521500000E+00,0.159600000E+00,0.469000000
E-01
c,1.9, 0.692000000E-03, 0.532900000E-02, 0.270770000E-01, 
0.101718000E+00, 0.274740000E+00, 0.448564000E+00, 0.285074000E+00, 
0.152040000E-01,-0.319100000E-02
c,1.9,-0.146000000E-03,-0.115400000E-02,-0.572500000E-02,-0.233120000E-01,-0.639550000E-01,-0.149981000E+00,-0.127262000E+00, 
0.544529000E+00, 0.580496000E+00
c,9.9, 0.100000000E+01
c,10.10, 0.100000000E+01
p,C 
,0.943900000E+01,0.200200000E+01,0.545600000E+00,0.151700000E+00,0.404100000E-01
c,1.4, 0.381090000E-01, 0.209480000E+00, 0.508557000E+00, 0.468842000E+00
c,4.4, 0.100000000E+01
c,5.5, 0.100000000E+01
d,C ,0.550000000E+00,0.151000000E+00
c,1.1, 0.100000000E+01
c,2.2, 0.100000000E+01
}

  rCH1 = 1.09120546
   rCH2 = 1.09162863
   rCH3 = 1.09089510
   rCC1 = 1.39879138
   rCC2 = 1.40815682
   R = 2.71902477
   aHCC1 = 119.33852066
   aHCC2 = 120.33442982
   aHCC3 = 119.84978525
   aHCC4 = 121.17053159

   geometry={X,Y,ANGSTROM,
   C4,
   X, C4, 1.0,
   H3, C4, rCH1, X, 90.0,
   C3, C4, rCC1, H3, aHCC1, X, 180.0,
   C5, C4, rCC1, H3, aHCC1, X, 0.0,
   H2, C3, rCH2, C4, aHCC2, H3, 0.0,
   H4, C5, rCH2, C4, aHCC2, H3, 0.0,
   C2, C3, rCC2, H2, aHCC3, H3, 180.0,
   C6, C5, rCC2, H4, aHCC3, H3, 180.0,
   H1, C2, rCH3, C3, aHCC4, H3, 180.0,
   H5, C6, rCH3, C5, aHCC4, H3, 180.0,
   C1, C4, R, X, 90.0, H3, 180.0,
   }

    {RKS,B3LYP
     wf,41,1,1,0}
    {optg,numerical
     Hessian,nomodel}
    {Frequencies,NUMERICAL,SYMM=AUTO;}
    put,molden,C6H5.mol

*selected output from the log file:
*
1PROGRAM * ALASKA (Gradient of the energy)     Author: R. Lindh

 Orbitals from record         2100.1

 Number of closed-shell orbitals: 20 ( 17  3 )
 Number of active orbitals:        1 (  1  0 )
 Number of occupied orbitals:     21 ( 18  3 )

 Number of electrons= 41     Doublet     Space symmetry=1      
Wavefunction type: OSCF           

 DFT GRADIENT, EXFAC=      .200

 RKS GRADIENT FOR STATE 1.1

 Atom          dE/dx               dE/dy               dE/dz

   1          .000000000                NaNQ                NaNQ
   2          .000000000                NaNQ                NaNQ
   3          .000000000                NaNQ                NaNQ
   4          .000000000                NaNQ                NaNQ
   5          .000000000                NaNQ                NaNQ
   6          .000000000                NaNQ                NaNQ
   7          .000000000                NaNQ                NaNQ
   8          .000000000                NaNQ                NaNQ
   9          .000000000                NaNQ                NaNQ
  10          .000000000                NaNQ                NaNQ
  11          .000000000                NaNQ                NaNQ

 Starting task   7.  CPU=  2201.10 sec, Elapsed=  2273.53 sec
 Incrementing variable H3Z2             by   .010000 BOH   to    
4.619076 BOH

-- 
Jeremy Merritt, PhD
Department of Chemistry
CB 212 Atwood Hall
Emory University
Atlanta, Ga 30322
Voice: 404-727-0029
Fax: 404-727-6586
Email: jeremy.merritt at emory.edu