Psi4 – Open-Source Quantum Chemistry

Topic		Replies	Views	Activity
Making Topics that Get Answered Most questions that are answered on the Psi4 Forums are answered by a small group of developers and powerusers. Their time and energy is divided between their own research, further Psi development, and helping users. Acc…		2	3651	August 12, 2019
Welcome to the PSI4 Forum!		1	23017	July 16, 2015
Limit output of orbital energies?		1	11	April 24, 2024
Convergence of Geom opt + frozen dihedral		1	33	April 19, 2024
Unit of polarizability and meaning of the value		3	83	April 19, 2024
SAPT electrostatics concerns SAPT		0	59	April 17, 2024
Perturb_dipole ? to change electric filed applied for a moleclue		2	46	April 16, 2024
Dependency error when installing psi4 in a fresh conda environment build		1	70	April 15, 2024
A,B, and C Dipole Moments feature-request		0	47	April 12, 2024
Generating cube files for density		3	65	April 8, 2024
Defining the origin of a cube file		0	63	March 27, 2024
CCEOM can find root energies by irrep in C2v but not in Cs		3	101	March 21, 2024
LDA potential in real space: should be diagonal?		3	78	March 21, 2024
Plotting XC potential in real space		6	153	March 13, 2024
How to align the atomic orbitals between pyscf and psi4		8	185	March 13, 2024
Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded) Geometry Optimization		5	192	March 12, 2024
Segmentation fault error running the basic H2O scf energy example build		1	101	March 7, 2024
Different "SCF" and "Reference" energies for a CCSD calculation?		4	197	March 5, 2024
Threading and Parallelism build		2	117	February 27, 2024
Transition dipoles between Electronic and ground vibrational states	$fracton - Most Recent Poster$	2	558	February 26, 2024
About the validity of SAPT0 with a "discontinuous" monomer SAPT		0	103	February 22, 2024
Installing Psi4 for Matlab use		0	88	February 10, 2024
Linking BrianQC with PSI4		0	110	February 5, 2024
Compilation with AOCC build		5	153	April 4, 2024
Excitation and de-excitation matrix		4	122	February 1, 2024
Excited sapt calculation SAPT		0	123	January 30, 2024
SAPT for Macroheterocycle - Phenyl interactions connected via -Al-O- linker SAPT		0	144	January 29, 2024
Feature request: Generate frontier_orbital range in cubeprop feature-request		0	110	January 18, 2024
KE from CCSD density matrix not matching value in output file		3	193	January 2, 2024
How to estimate activation energy and pre exponential factor for a surface reaction		0	171	December 25, 2023

Making Topics that Get Answered

Most questions that are answered on the Psi4 Forums are answered by a small group of developers and powerusers. Their time and energy is divided between their own research, further Psi development, and helping users. Acc…