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Topic Replies Created
Welcome to the PSI4 Forum! 2 July 15, 2015
Problem when passing a reference wavefunction to DF-CCSD in the' fnocc' module 7 April 19, 2019
Trouble with optimize function, cbs extrapolation and CFOUR 9 April 10, 2019
PSIO Error during ADC(2) 4 April 10, 2019
Save orbitals and restart SCF 1 April 12, 2019
Is there a way to calculate transition dipole moments between excited states? 2 March 30, 2019
Numpy.ufunc size change warning 2 March 23, 2019
Generate SAD guess with PSI4 2 March 26, 2019
Is CCSD threading broken in 1.1? 18 July 6, 2017
Convergence issues for DFT 7 March 21, 2019
wfn.form_H() errors 3 March 21, 2019
RI-MP2/def2-tzvppd convergence issue for calculations with iodide 28 October 18, 2018
Problems with Wavefunction object and fchk() interface 16 May 29, 2017
Orbital localization on a dimer system 2 March 20, 2019
Confusion About Threading 5 March 15, 2019
How to verify executables from downloads page? 2 March 14, 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 13, 2019
Forces on atoms 4 March 1, 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 7, 2019
Optimizing (nonstationary) conformations along a manual dihedral angle scan 9 January 23, 2017
How do I prevent Psi from changing my geometry? 7 March 6, 2019
How to put the AM1-BCC charges to the input file 2 March 6, 2019
How to use b3lyp and aug-cc-pvdz together 2 March 7, 2019
How to read a already generated Wavefunction from .wfn file 4 May 2, 2016
When does Psi4 support TDDFT calculations? 3 March 4, 2019
How to get electronic integral 3 March 1, 2019
What is the syntax for the Da function? 3 February 28, 2019