Uncategorized


Convergence algorithms (5)
Problem with tungsten - DFT and HF (SCF) - unreasonable energies (5)
Psi.gdma causes python to crash: `Could not open psi4 output for writing.unit = 51` (8)
Gradient() memory usage (8)
NMR chemical shift calculation (2)
Azobenzene PES scan along dihedral does not converge and does not behave as intended (2)
MP2 polarizability calculation (3)
Error on building psi4 from source (15)
Compute Orbital Gradient (3)
Timer.dat Output detailed (4)
Please compile libint to support DF gradients (4)
Installation + enable gdma (3)
Psi4 User Survey (2)
Orbital reordering in DMRG calculations (2)
Orbital reordering in CASSCF (6)
How to get calculation result directly in python? (3)
Hessian calc hangs (1)
Casscf on open-shell singlet (4)
F-SAPT analysis on transition states (14)
Dipole moment better then with MP2 (5)
FCHKWriter() writing wrongly formatted .fchk files (1)
Compiling issues on NERSC's Edison Computer (2)
Concurrent calculations using the python API (5)
Access to ao_multipoles from Psi4 API (5)
Help with mcscf convergence (9)
Unable to find a basis set for Iodine atom (5)
Dihedral Angle for Ethylene Glycol (4)
Print gradient contributions by separate in CCSD(T) (1)
Finite difference step for frequency calculation (3)
PCM solver doesn't allow CP correction? (4)