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Welcome to the PSI4 Forum! (2)
Continuum states (1)
Memory leak in psi4.energy() (5)
How can I get Couloumb integrals with Psi4? (12)
SAPT2+ Calculations on K+, Rb+, and Cs+ complexes (1)
CI calculation with orbitals from external source (1)
Geometry optimization fails due to changing comp. point group (7)
Losing symmetry on first step of geometry optimization (17)
RI-MP2/def2-tzvppd convergence issue for calculations with iodide (17)
Creating molecule object in python fails (4)
Confused about ROOTS_PER_IRREP (12)
Can I get a CCSD(T) unrelaxed density matrix? (1)
CCSD density matrix ( 2 ) (25)
Merz-Kollman grid point for ESP (3)
Problems with Wavefunction object and fchk() interface (11)
Can't run relativistic calcs with decontracted basis sets (5)
Energies of the scf cycles (3)
Nested parallelism? (18)
Optimisation under edf2 dft (6)
Software To read psi4 output particularly vibration analysis (5)
Scratch Directory creation (2)
EDA analysis with psi4 (16)
Problems with DKH calculations (5)
SAPT0 how can I know the accuracy of the interaction components? (3)
SAPT0 on Ca, Mg complexes (4)
Calculation of IR intensities (3)
ISAPT partitioning that cuts 2 sigma bonds in 1 fragment (4)
A-SAPT calculations / analysis (6)
How to compile PSI4 with Tensorflow? (10)
Pair correlation energies with set pair_energies_print true (4)