PNO-CASPT2: symmetry

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Sep 20, 2025, 12:07:44 PMSep 20
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I am trying to do a PNO-CASPT2 on a symmetry specific, i.e. 2B1 state.
I am aware that PNO-CASPT2 does not work with symmetry therefore I am trying to
desymmetrize as shown below;

{df-multi;orbital,2140.2;closed,29,7,20,3;occ,32,10,23,6;wf,spin=1,symmetry=2;state,1}
{df-casci;start,2140.2;save,cirec=5000.2;orbital,2150.2}
{pno-caspt2,cirec=5000.2}

However, PNO-CASPT2 crashed.

After CASCI finished.

 First order charge density matrix for state 1.2 saved on record 2150.2 (density set 1)

 Results for state 1.2
 =====================
 !MCSCF STATE 1.2 Energy                      -806.807896333200
 Nuclear energy                               1386.91212917
 Kinetic energy                                734.59038803
 One electron energy                         -3899.47960392
 Two electron energy                          1705.75957842
 Virial ratio                                    2.09830990

 !MCSCF STATE 1.2 Dipole moment                  0.00000000     0.00000000     0.25656945
 Dipole moment /Debye                            0.00000000     0.00000000     0.65213451

 No non-zero expectation values


 Raw orbital dump at molpro section 2150.2 (Orbital set 2)
 Transformation from determinants to CSFs

 Wavefunction saved on  5000.2

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

 ? Error
 ? Symmetry is not supported in pno_caspt2 or fully contracted caspt2
 ? The problem occurs in cipro

 GLOBAL ERROR fehler on processor   0
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