Strange MRCI-F12 Davidson correction

[john Travers]

Dear Molpro user

I performed a MRCI-F12 calculation for the first 2 doublet states of H2NO in C1 symmetry (molpro 2012.1.29). The calculation finished smoothly, but the energies from the Davidson correction with the fixed references look very strange.  

You can see (below) that the fixed reference Davidson correction produced energies that are significantly different from others. I am not sure where I made mistakes, or this might be a bug. Could you please help on this issue? The CASSCF and CI parts converged smoothly.

Here is the part of the output

 Reference coefficients greater than 0.0500000

 =============================================

 2222220/00          -0.9436102  -0.0137057

 222222/000           0.0137013  -0.9435098

 2222022/00           0.1230938   0.0022780

 222220/200          -0.0022499   0.1212957

 2222/\2/00          -0.0018319   0.0778834

 2222//2\00           0.0011262  -0.0774844

 2222/\/200           0.0769903   0.0018016

 2222//\200           0.0759706   0.0011024

 220222/200          -0.0008337   0.0574237

 2202222/00           0.0565168   0.0008209

 222//2\/\0           0.0528400   0.0008405

 222/2//\\0           0.0007218  -0.0500540

 Coefficients of fixed reference functions:

 ==========================================

 State      Coefficients

   1         0.023231    0.971579

   2        -0.970911    0.023239

 Coefficients of rotated reference functions:

 ============================================

 State      Coefficients

   1         0.971857    0.000012

   2         0.000012    0.971189

 RESULTS FOR STATE 1.1

 =====================

 Maximum overlap with reference state  2

 Coefficient of reference function:   C(0) = 0.02319041 (fixed)   0.97043486 (relaxed)   0.97017669 (rotated)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2

 +++++++++++++++++++++++++++++++++++++++++++++++++++

 Internals 1762.63105060   -0.36389901   -0.36389901

 Singles     50.65325593    0.00000000    0.00000000

 Pairs       45.16029861    0.00000000    0.00000000

 Total     1859.44460515   -0.36389901   -0.36389901

 +++++++++++++++++++++++++++++++++++++++++++++++++++

 Reference energy                    -130.54432151

 Nuclear energy                        31.05844058

 Kinetic energy                       131.06606164

 One electron energy                 -239.25499620

 Two electron energy                   77.28833510

 Virial quotient                       -0.99879571

 Correlation energy                    -0.36389901

 !CI-F12 STATE 1.1 Energy            -130.908220528281

 !CI-F12 STATE 1.1 Dipole moment        0.06814267     0.00062983     0.06406005

 Dipole moment /Debye                   0.17319004     0.00160076     0.16281374

 Cluster corrected energies          -807.19438079 (Davidson, fixed reference)

 Cluster corrected energies          -130.93073129 (Davidson, relaxed reference)

 Cluster corrected energies          -130.93093697 (Davidson, rotated reference)

 Cluster corrected energies          -130.54412562 (Pople, fixed reference)

 Cluster corrected energies          -130.92777509 (Pople, relaxed reference)

 Cluster corrected energies          -130.92796130 (Pople, rotated reference)

 Cluster corrections using rotated reference energy:

 Reference energy (rotated)          -130.54995635

 MRCI Correlation energy               -0.35826418

 Cluster corrected energies          -130.93038272 (Davidson, relaxed reference)

 Cluster corrected energies          -130.93058521 (Davidson, rotated reference)

 Cluster corrected energies          -130.92747229 (Pople, relaxed reference)

 Cluster corrected energies          -130.92765562 (Pople, rotated reference)

 RESULTS FOR STATE 2.1

 =====================

 Maximum overlap with reference state  1

 Coefficient of reference function:   C(0) = 0.02319936 (fixed)   0.96977377 (relaxed)   0.96951419 (rotated)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2

 +++++++++++++++++++++++++++++++++++++++++++++++++++

 Internals 1758.84822689   -0.35740223   -0.35740223

 Singles     52.41072076    0.00000000    0.00000000

 Pairs       45.75001524    0.00000000    0.00000000

 Total     1858.00896289   -0.35740223   -0.35740223

 +++++++++++++++++++++++++++++++++++++++++++++++++++

 Reference energy                    -130.54995717

 Nuclear energy                        31.05844058

 Kinetic energy                       131.06731770

 One electron energy                 -239.26034086

 Two electron energy                   77.29454088

 Virial quotient                       -0.99877957

 Correlation energy                    -0.35740223

 !CI-F12 STATE 2.1 Energy            -130.907359403129

 !CI-F12 STATE 2.1 Dipole moment        0.06661679     0.00203896     0.06781212

 Dipole moment /Debye                   0.16931191     0.00518218     0.17234993

 Cluster corrected energies          -794.60651305 (Davidson, fixed reference)

 Cluster corrected energies          -130.92998587 (Davidson, relaxed reference)

 Cluster corrected energies          -130.93018940 (Davidson, rotated reference)

 Cluster corrected energies          -130.54976462 (Pople, fixed reference)

 Cluster corrected energies          -130.92703373 (Pople, relaxed reference)

 Cluster corrected energies          -130.92721835 (Pople, rotated reference)

 Cluster corrections using rotated reference energy:

 Reference energy (rotated)          -130.54432233

 MRCI Correlation energy               -0.36303707

 Cluster corrected energies          -130.93034260 (Davidson, relaxed reference)

 Cluster corrected energies          -130.93054934 (Davidson, rotated reference)

Here is my input:

***,

memory,300,m;

basis=cc-pvdz-f12

geometry={

N

O 1 R1

H 2 R2 1 A1

H 3 R3 2 A2 1 D

}

R1=2.1

R2=7.0

R3=1.4

A1=120.0

A2=170.0

D=20.

{rhf;wf,17,1,1;}

{multi;wf,17,1,1;state,2;}

{mrci-f12,scalf12=1; state,2}