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Topic Replies Activity
Calculation of IR intensities 3 December 6, 2018
ISAPT partitioning that cuts 2 sigma bonds in 1 fragment 4 December 6, 2018
A-SAPT calculations / analysis 6 December 6, 2018
How to compile PSI4 with Tensorflow? 10 December 3, 2018
Pair correlation energies with set pair_energies_print true 4 January 29, 2019
SAPT2 calculation stops with a Segmentation fault error 12 November 27, 2018
Name 'Wavefunction' is not defined......a beginner with problems 2 November 26, 2018
Custom defined basis set 5 November 25, 2018
Adding Rydberg basis 3 November 23, 2018
Wrong symmetry detected for simple tetrahedral molecule 1 November 22, 2018
Convergence algorithms 5 November 14, 2018
Problem with tungsten - DFT and HF (SCF) - unreasonable energies 5 November 8, 2018
Psi.gdma causes python to crash: `Could not open psi4 output for writing.unit = 51` 8 November 6, 2018
Gradient() memory usage 8 November 5, 2018
NMR chemical shift calculation 2 October 31, 2018
Azobenzene PES scan along dihedral does not converge and does not behave as intended 2 October 31, 2018
MP2 polarizability calculation 3 October 29, 2018
Error on building psi4 from source 15 October 23, 2018
Compute Orbital Gradient 3 October 19, 2018
Timer.dat Output detailed 4 October 16, 2018
Please compile libint to support DF gradients 4 October 16, 2018
Installation + enable gdma 3 October 16, 2018
Psi4 User Survey 2 October 15, 2018
Orbital reordering in DMRG calculations 2 October 10, 2018
Orbital reordering in CASSCF 6 October 9, 2018
How to get calculation result directly in python? 3 October 8, 2018
Hessian calc hangs 1 October 7, 2018
Casscf on open-shell singlet 4 October 1, 2018
F-SAPT analysis on transition states 14 September 30, 2018
Dipole moment better then with MP2 5 September 27, 2018