[molpro-user] vibrational frequencies fail

Mon Apr 3 10:24:30 BST 2006

Dear molpro users,

When I do vibrational frequencies calculation after optg at CAS/VxZ 
(x=d,t,q), I got 
result from vtz and vqz, but could not get vdz result.
In vdz calculation, optg is normaly teminated and the obtianed geom is 
constant and simalar with vtz and vqz result. But the next step, 
vibrational frequencies couldn't finish, I checked the .log file and found 
out that it's "NO CONVERGENCE" in MULTI as following:

********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. 
Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)

 Number of closed-shell orbitals:  3 (  3 )
 Number of active  orbitals:      13 ( 13 )
 Number of external orbitals:     44 ( 31 )

 State symmetry 1

 Number of electrons: 16    Spin symmetry=Triplet     Space symmetry=1
 Number of states:     1
 Number of CSFs:  736164 (1226940 determinants,1226940 intermediate 
states)

 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 
1.1)

 Present basis size:      47
 Previous basis size:     34  13
 Previous occupation:     13   3
 Previous closed-shells:   3   0
 Present occupation:      16
 Present closed-shells:    3
 Wavefunction symmetry:    1   Triplet

 Orbital overlap <old|new>:  < 1.1| 1.1> = 0.999364   < 2.1| 2.1> = 
1.000000   < 3.1| 3.1> = 1.000000   < 4.1| 4.1> = 1.000000
                             < 5.1| 5.1> = 0.999956   < 6.1| 6.1> = 
0.999996   < 7.1| 7.1> = 0.999996   < 8.1| 8.1> = 0.999998
                             < 9.1| 9.1> = 0.999999   <10.1|10.1> = 
0.999999   <11.1|11.1> = 0.999988   <12.1|12.1> = 0.999979
                             <13.1|13.1> = 0.999991   < 1.2|14.1> = 
0.999999   < 2.2|15.1> = 0.999992   < 3.2|16.1> = 0.999995

 Wavefunction dump at record             2141.2

 Convergence thresholds  0.10E-04 (gradient)  0.10E-07 (energy)  0.10E-02 
(step length)

 Number of orbital rotations      535     (  39 Core/Active   93 
Core/Virtual   0 Active/Active  403 Active/Virtual)
 Total number of variables   =1227475

 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     
GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   61   30    0    -163.90538706    -163.91074892   -0.00536187    
0.36933212 0.00000001 0.00240905  0.21D-01   1068.95
   2   81   22    0    -163.91075947    -163.90736044    0.00339903    
0.00625539 0.00000003 0.02435422  0.37D-01   2172.51
   3   97   22    0    -163.91099690    -163.92831067   -0.01731377    
0.03259567 0.00002619 0.02844877  0.20D+00   3268.51
   4  127   22    0    -163.92986095    -163.87675020    0.05311075    
0.03035868 0.00000035 1.07825579  0.13D+00   4374.41

So what should I do?
I know it's useless to increase the number of iterations by card " 
Maxier,**" for my present calculation, but I find out that this card 
couldn't work at all for freq or path calculation at MULTI level. So 
beside my topic question, how to increase the number of iterations in freq 
calculation.
Thank you for your reading my email.
yours sincerely
MHT

On Thu, 23 Mar 2006, Peter Knowles wrote:
>
>To: Mehdi Bounouar <mehdi.bounouar at ch.tum.de>, MHT 
<mht at mrdlab.icas.ac.cn>
>Subject: Re: [molpro-user] reduced masses
>                                                                                                      
>We're always wanting to help with little things like this, but what 
>exactly do
>you mean by 'reduced masses' for a polyatomic molecule?
>Peter
>                                                                                                      
>--
>Prof. Peter J. Knowles
>School of Chemistry, Cardiff University, Main Building, Park Place, 
>Cardiff
>CF10 3AT, UK
>Telephone: +44 29208 79182 Fax: +44 2920874030
>Email: KnowlesPJ at Cardiff.ac.uk Web:
>http://www.cf.ac.uk/chemy/staff/knowles.html