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Topic Replies Activity
Losing symmetry on first step of geometry optimization 18 April 2, 2019
Creating molecule object in python fails 5 March 28, 2019
Confused about ROOTS_PER_IRREP 12 January 24, 2019
Can I get a CCSD(T) unrelaxed density matrix? 1 January 17, 2019
CCSD density matrix 25 January 17, 2019
Merz-Kollman grid point for ESP 3 January 16, 2019
Can't run relativistic calcs with decontracted basis sets 5 January 10, 2019
Energies of the scf cycles 3 January 9, 2019
Nested parallelism? 18 January 8, 2019
Optimisation under edf2 dft 6 January 5, 2019
Software To read psi4 output particularly vibration analysis 5 January 5, 2019
Scratch Directory creation 2 January 4, 2019
EDA analysis with psi4 16 January 1, 2019
Problems with DKH calculations 5 May 30, 2018
SAPT0 how can I know the accuracy of the interaction components? 3 December 9, 2018
SAPT0 on Ca, Mg complexes 4 December 7, 2018
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