Topic Replies Created
Geometry optimization fails due to changing comp. point group 8 January 12, 2019
Losing symmetry on first step of geometry optimization 18 January 18, 2019
Plugin with TargetLAPACK cannot find -lsvml during linking 3 January 21, 2019
Creating molecule object in python fails 5 January 19, 2019
Four-center one-electron integral 3 January 23, 2019
Confused about ROOTS_PER_IRREP 12 January 15, 2019
Issue after psi4 compilation psi4 1.3 dev 7 January 19, 2019
Algorithm behind GaussView 5.0 Clean function? 3 January 19, 2019
Can I get a CCSD(T) unrelaxed density matrix? 1 January 17, 2019
CCSD density matrix 25 June 15, 2017
Merz-Kollman grid point for ESP 3 January 24, 2018
Solved is now on the Forums 1 January 14, 2019
Can't run relativistic calcs with decontracted basis sets 5 December 28, 2018
Energies of the scf cycles 3 January 8, 2019
Nested parallelism? 18 March 18, 2018
Optimisation under edf2 dft 6 December 18, 2018
Software To read psi4 output particularly vibration analysis 5 January 2, 2019
Scratch Directory creation 2 January 4, 2019
EDA analysis with psi4 16 March 16, 2017
Problems with DKH calculations 5 May 26, 2018
Installation problem with psi dmrg 10 February 13, 2016
MP2FIT auxillary basis set for DFMP2 6 December 14, 2018
Multiple calls of psi4.properties at cc level 1 December 14, 2018
Excited state pes 5 December 7, 2018
SAPT0 how can I know the accuracy of the interaction components? 3 November 27, 2018
SAPT0 on Ca, Mg complexes 4 September 26, 2018
Calculation of IR intensities 3 October 31, 2018
ISAPT partitioning that cuts 2 sigma bonds in 1 fragment 4 November 7, 2018
A-SAPT calculations / analysis 6 November 14, 2018
Optional XML Output from psi4 invocation 8 November 21, 2018