[molpro-user] Rotating orbitals in RMP2

[Grant Hill]

Dear All,

I'm trying to localize a subset of HF orbitals, then rotate them to force specific orbitals to be frozen in an RMP2 calculation.

The following does what I want with df-rmp2 (or df-rmp2-f12):

{rhf;accu,14;wf,49,1,1;print,orbs}
{locali;group,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1;print,orbitals}
{df-rmp2,df_basis=dfmp;orbit,local,ignore_error;rotate,8.1,13.1,0;rotate,9.1,14.1,0;rotate,10.1,15.1,0}

But the analogous rmp2 seems to ignore the rotation (or reads the wrong set of orbitals), a snipped output is copied below. Does anyone know how I might use localized rotated orbitals in conventional RMP2 calculations?

Best regards,

Grant


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1PROGRAM * RMP2 (Restricted open-shell)     Authors: U. Schumann, H.-J. Werner, 2001


 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-10

 Number of core orbitals:          12 (  12 )
 Number of closed-shell orbitals:  12 (  12 )
 Number of active  orbitals:        1 (   1 )
 Number of external orbitals:     208 ( 208 )

 Reading UHF information from record   2100.2

                               TOTAL       A-A         B-B         A-B
 Pair energies:            -0.74602403 -0.11875703 -0.10154183 -0.52572517
 Singles energies:         -0.00098992 -0.00049146 -0.00049846

 Reference energy                    -511.876166078673
 Correlation energy                    -0.747013952219
 !RMP2 STATE 1.1 Energy              -512.623180030893
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1PROGRAM * RMP2 (Restricted open-shell)     Authors: U. Schumann, H.-J. Werner, 2001


 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-10

 Number of core orbitals:          12 (  12 )
 Number of closed-shell orbitals:  12 (  12 )
 Number of active  orbitals:        1 (   1 )
 Number of external orbitals:     208 ( 208 )

 Number of N-1 electron functions:              25
 Number of N-2 electron functions:             300
 Number of singly external CSFs:              5225
 Number of doubly external CSFs:           9944220
 Total number of CSFs:                     9949445

 Molecular orbitals read from record     2100.2  Type=RHF/LOCAL(BOYS) (state 1.1)

 ?Warning: invalid orbital type for MPn or triples: LOCAL(BOYS)
 ROTATION OF ORBITALS   8.1   13.1       90.00 DEGREES
 ROTATION OF ORBITALS   9.1   14.1       90.00 DEGREES
 ROTATION OF ORBITALS  10.1   15.1       90.00 DEGREES
 
 Fock operators(AO) taken from dump record.
 
 CPU time for singles                             0.05 sec
 
 AO(A)-basis ORBITAL           loaded. Number of functions:     233
 DF-basis DFMP                 loaded. Number of functions:     633

 Screening thresholds:   THRAO=  1.00D-10  THRMO=  1.00D-09  THRPROD=  1.00D-09
                         THRSW=  1.00D-05  THROV=  1.00D-12  THRF12=   1.00D-08

 Using semi-canonical formulas. This will break singlet/triplet splittings.
 
                                      TOTAL          ALPHA          BETA    
  Singles Contributions MO        -0.000837827   -0.000421012   -0.000416815
 
 
 DF-RMP2 doubles energies:
 - - - - - - - - - - - - -
  Approx.                             TOTAL           A-B            A-A            B-B    
  RMP2                            -0.913867738   -0.673267708   -0.120862678   -0.119737352
 
 
  Reference energy                   -511.876166078673
  DF-RMP2 singles (MO) energy          -0.000837826985
  DF-RMP2 pair energy                  -0.913867737514
  DF-RMP2 correlation energy           -0.914705564500
 !DF-RMP2 energy                     -512.790871643173


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