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Topic Replies Activity
Looks like a small error in psi4numpy 4 June 11, 2019
Vibrational transition magnetic dipole moments 2 June 11, 2019
Integrals with three zero indices in fcidump file 2 June 11, 2019
Estimation of XPS core level electron binding energies 12 June 7, 2019
Extracting orbitals for a state averaged calculation 8 June 5, 2019
Orbital localization on a dimer system 4 August 4, 2019
Failure to converge DFT 27 August 2, 2019
Closed-shell orbitals for open-shell CCSD(T) 6 June 1, 2019
Is CCSD(Λ)_T available at psi 4 J. Chem. Phys. 136, 204114 (2012); https://doi.org/10.1063/1.4720382 3 May 28, 2019
Print out virial ratio? 8 May 30, 2019
Missing header when updating 9 July 27, 2019
Custom optimization routine 4 July 27, 2019
Running PCM calculation with Psi4 module 3 May 23, 2019
Newbie - trying to do MOs and getting errors 18 May 15, 2019
Segfault in 1.4a1.dev60 8 July 14, 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 6 July 6, 2019
Input coordinate units problem 4 July 5, 2019
Thermodynamic analysis for weakly bound complexes 5 July 2, 2019
Generate SAD guess with PSI4 4 July 1, 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 4 June 24, 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 8 June 18, 2019
PSIO Error during ADC(2) 4 April 15, 2019
Is there a way to calculate transition dipole moments between excited states? 3 June 8, 2019