wB97X-V and wB97M-V setup
Memory leak in psi4.energy()
How can I get Couloumb integrals with Psi4?
CI calculation with orbitals from external source
Geometry optimization fails due to changing comp. point group
Losing symmetry on first step of geometry optimization
Creating molecule object in python fails
Confused about ROOTS_PER_IRREP
Can I get a CCSD(T) unrelaxed density matrix?
CCSD density matrix
Merz-Kollman grid point for ESP
Can't run relativistic calcs with decontracted basis sets
Energies of the scf cycles
Optimisation under edf2 dft
Software To read psi4 output particularly vibration analysis
Scratch Directory creation
EDA analysis with psi4
Problems with DKH calculations
SAPT0 how can I know the accuracy of the interaction components?
SAPT0 on Ca, Mg complexes
Calculation of IR intensities
ISAPT partitioning that cuts 2 sigma bonds in 1 fragment
A-SAPT calculations / analysis
How to compile PSI4 with Tensorflow?
Pair correlation energies with set pair_energies_print true
SAPT2 calculation stops with a Segmentation fault error
Name 'Wavefunction' is not defined......a beginner with problems
Custom defined basis set
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