Yes, this was a bug, and it has now been fixed with a patch for Molpro version 2002.6.
Peter -----Original Message----- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Omololu Sent: 09 June 2003 20:03 To: [EMAIL PROTECTED] Cc: [EMAIL PROTECTED] 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 ===== ***************** SEEK GOD! ******************* __________________________________ Do you Yahoo!? Yahoo! Calendar - Free online calendar with sync to Outlook(TM). http://calendar.yahoo.com
