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wB97X-V and wB97M-V setup (7)
Continuum states (2)
Memory leak in psi4.energy() (5)
How can I get Couloumb integrals with Psi4? (12)
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)
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)
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)
SAPT2 calculation stops with a Segmentation fault error (12)
Name 'Wavefunction' is not defined......a beginner with problems (2)
Custom defined basis set (5)