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