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	3944	August 12, 2019
Welcome to the PSI4 Forum!	1	23329	July 16, 2015
Normalization of density in Cubeprop	4	46	October 4, 2024
Psimrcc energy calculation not right for symmetry c1	0	12	October 2, 2024
Extracting coulomb (J) and exchange (K) matrices	2	33	October 2, 2024
What meanings do the value "Total E, Thermal(internal) energy at 298.15 [K]" have?	1	18	October 1, 2024
Suggestions for HPC installation? build	2	59	September 29, 2024
Error in dihedral scan	0	13	September 24, 2024
Charge and multiplicity for non neutral fragments	1	31	September 24, 2024
Need Help Running Psi4 on Multiple Nodes with SLURM and OpenMPI	2	49	September 19, 2024
CP-corrected DBOC using Psi4/CFour	0	41	September 8, 2024
Optimization for intermidiate of NAS reaction Geometry Optimization	2	40	September 7, 2024
Print two electron integrals	5	2218	September 5, 2024
Psi4 mol matrix having same geometry coordinates for all atoms Geometry Optimization	3	30	August 29, 2024
SAPT for open shell fragments SAPT	6	60	August 23, 2024
How force PSI4 to automatically print out E_BSSE?	2	37	August 23, 2024
Some questions about PSi4 1.9	0	52	August 18, 2024
Electron Density Surfaces - Localized Orbitals	0	24	August 9, 2024
Cannot calculate eri of (obs,cabs\|cabs,cabs) using mints.ao_eri() in f12	2	33	August 5, 2024
Download issues July 30-31 2024	1	33	August 1, 2024
How to obtain State averaged CASSCF?	0	29	July 31, 2024
Building psi4 error v1.9.1 build	1	27	July 31, 2024
Increasing precision of normal modes reported in log file	3	36	July 28, 2024
Repeat energy() with changed core integrals	6	410	July 19, 2024
Which libint version is being used? build	15	89	July 19, 2024
How do you troubleshoot "inconsistent or unspecified charge/multiplicity"?	3	40	July 18, 2024
EA-EOM and IP-EOM CCSD by CONTINUUM orbital trick feature-request	0	27	July 17, 2024
Units for Nx3 grid in ESP calculation	3	27	July 15, 2024
IR intensities in HF	2	46	July 15, 2024
Atoms are too close after installation build	3	62	September 10, 2024

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…