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Topic Replies Activity
Welcome to the PSI4 Forum! 2 July 16, 2015
Running PCM calculation with Psi4 module 3 May 23, 2019
Estimation of XPS core level electron binding energies 5 May 23, 2019
Missing header when updating 6 May 23, 2019
Newbie - trying to do MOs and getting errors 18 May 15, 2019
Segfault in 1.4a1.dev60 7 May 15, 2019
How to get Dihedral angle for redundant coordinates? 20 May 15, 2019
How to get the energy of the orbitals? 2 May 14, 2019
How to obtain localized orbitals 2 February 6, 2018
Molden Orbital Rotation Issue 5 May 7, 2019
Input coordinate units problem 3 May 6, 2019
Thermodynamic analysis for weakly bound complexes 4 May 3, 2019
Generate SAD guess with PSI4 3 May 2, 2019
Save orbitals and restart SCF 2 April 29, 2019
Trouble with optimize function, cbs extrapolation and CFOUR 12 April 27, 2019
Cube file from arbitrary density matrix 3 April 25, 2019
Num_frozen_uocc not picked up by Python API 3 April 24, 2019
B3LYP geoopt crash 5 April 24, 2019
Problem when passing a reference wavefunction to DF-CCSD in the' fnocc' module 7 April 19, 2019
PSIO Error during ADC(2) 4 April 15, 2019
Is there a way to calculate transition dipole moments between excited states? 2 April 9, 2019
Numpy.ufunc size change warning 2 March 27, 2019
Is CCSD threading broken in 1.1? 19 May 23, 2019
Convergence issues for DFT 7 March 22, 2019
wfn.form_H() errors 3 March 22, 2019
RI-MP2/def2-tzvppd convergence issue for calculations with iodide 29 May 19, 2019
Problems with Wavefunction object and fchk() interface 16 March 20, 2019
Orbital localization on a dimer system 2 March 20, 2019
Confusion About Threading 5 March 18, 2019
How to verify executables from downloads page? 2 March 18, 2019