Topic Replies Activity
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 this statement about the SAPT analysis true? 11 April 14, 2019
sSAPT Scaling term and F-SAPT 4 April 12, 2019
Is there a way to calculate transition dipole moments between excited states? 2 April 9, 2019
F/I SAPT0 problem with three fragments 2 April 5, 2019
About SAPT (DFT) 3 March 29, 2019
Open-shell sapt calaculation 13 March 27, 2019
Density grandient and its laplacian 8 March 27, 2019
Numpy.ufunc size change warning 2 March 27, 2019
Is CCSD threading broken in 1.1? 19 May 23, 2019
Self-interaction correction 4 March 22, 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
FNO-CCSD(T) for UHF reference 1 March 19, 2019
Confusion About Threading 5 March 18, 2019
How to verify executables from downloads page? 2 March 18, 2019
Is there a solvent model in SAPT0 energy decomposition? 6 March 18, 2019
How to output localized orbitals in cube file format? 3 March 17, 2019
Forces on atoms 5 May 15, 2019
Basis functions evaluation on a user-defined grid 1 March 15, 2019
How to generate the torsion, angle and bond parameters 2 March 15, 2019
Calculate the RESP and AM1-BCC charges of a molecule 4 March 14, 2019
Optimizing (nonstationary) conformations along a manual dihedral angle scan 9 March 14, 2019
How do I prevent Psi from changing my geometry? 8 May 8, 2019
How to tansform densities onto grids? 3 March 8, 2019
How to put the AM1-BCC charges to the input file 2 March 8, 2019