Bug?

[Peter Knowles]

Yes, this was a bug, and it has now been fixed with a patch for Molpro
version 2002.6.

Peter

-----Original Message-----
From: owner-molpro-user at molpro.bham.ac.uk
[mailto:owner-molpro-user at molpro.bham.ac.uk] On Behalf Of Omololu
Sent: 09 June 2003 20:03
To: molpro-support at molpro.net
Cc: molpro-user at molpro.net
Subject: Bug?

Perhaps this is a "clearly demonstrable" program error
in MOLPRO. It is for a finite-field calculation for
CO2. I suspect it is something simple. The main parts
of the output are given below: 

 Including file /opt/molpro2002.3/lib/molproi.rc
 ***,CO2 hexadecapole
 memory,20,m

 GTHRESH, oneint=1.d-14, energy=1.d-9, step=1.d-5,
twoint=1.d-14, prefac=1.d-14
 GTHRESH, coeff=1.0d-5, zero=1.0d-14

 r1=1.162453 ang
 r2=1.162453 ang
 theta=180
 geometry={nosym;C;
           O1,C,r1;
           O2,C,r2,O1,theta}
 basis=avdz

 expec,mltp4
 hf;
 f=[0.0001,-0.0001]
 method=[hf,mp2]
 k=0
 do i=1,#f
 field,zzzz,f(i)
   do m=1,#method
   k=k+1
   $method(m)
   core;
   e(k)=energy
   end do
 end do

 k=0
 n=#method
 do m=1,#method
   k=k+1
   hexz(m)=(e(k)-e(k+n))/(f(1)-f(2))
 end do

 table,method,hexz
 title,hexadecapole (zzzz) result for CO2
 ---
1


                                         ***  PROGRAM
SYSTEM MOLPRO  ***
                                      Copyright,
University of Birmingham, 1997

                                    Version 2002.3
linked 14 Oct 2002 14:37:52



************************************************************************
**********************************************************
 LABEL *   CO2 HEXADECAPOLE
 SunOS-5.9/strauss.udel.edu(sun4u) 64 bit version     
                                  DATE:   9-Jun-03    
    TIME: 14:44:50

************************************************************************
**********************************************************

Point group  C1



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y            
 Z

   1  C       6.00    0.000000000    0.000000000   
0.000000000
   2  O1      8.00    0.000000000    0.000000000   
2.196717645
   3  O2      8.00    0.000000000    0.000000000  
-2.196717645
 !RHF STATE 1.1 ENERGY               -187.66239249
 Nuclear energy                        58.26875398
 One-electron energy                 -372.06945424
 Two-electron energy                  126.13830776
 Virial quotient                       -1.00194907
 !RHF STATE 1.1 DIPOLE MOMENTS:         0.00000000    
0.00000000     0.00000000


 !RHF EXPECT. VALUE <1.1|XXXX|1.1>    -30.89740128 
A.U.
 !RHF EXPECT. VALUE <1.1|XXYY|1.1>    -10.29913376 
A.U.
 !RHF EXPECT. VALUE <1.1|XXZZ|1.1>    -51.17419857 
A.U.
 !RHF EXPECT. VALUE <1.1|YYYY|1.1>    -30.89740128 
A.U.
 !RHF EXPECT. VALUE <1.1|YYZZ|1.1>    -51.17419857 
A.U.
 !RHF EXPECT. VALUE <1.1|ZZZZ|1.1>   -277.37575790 
A.U.

 SETTING F(1:2)         =         0.00010000   
-0.00010000
 SETTING METHOD(1)      =    HF
 SETTING METHOD(2)      =    MP2
 SETTING K              =         0.00000000

 DO I                   =         1.00000000

 Reading unperturbed one-electron hamiltonian

?ERROR: FINITE FIELD PERTURBATION OPERATOR ZZZZ NOT
TOTALLY SYMMETRIC

 ERROR EXIT






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