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	3958	August 12, 2019
Welcome to the PSI4 Forum!	1	23348	July 16, 2015
How to compute the SCF unrelaxed energy? Psi4Education	1	5	November 6, 2024
Spherical averaging of occupied orbitals on atoms	6	913	November 6, 2024
MP2 polarizability using finite field	4	1735	November 4, 2024
What's wrong with my attempt to test Brillouin's Theorem?	2	25	October 31, 2024
What's wrong with my attempt to reproduce the dipole moment?	1	21	October 31, 2024
Extracting coulomb (J) and exchange (K) matrices	3	43	October 31, 2024
Why am I getting strange results for transition metals in Psi4 1.5?	16	36	October 29, 2024
Where is psi4_dev located?	1	11	October 28, 2024
Multi-threading two-electron integrals	0	16	October 27, 2024
Problem with dftd4 installation build	1	32	October 25, 2024
Installtion of PSI4 Psi4conda-1.9.1-py38-Linux-x86_64.sh Geometry Optimization	0	18	October 21, 2024
First order hyperpolarizability with DFT	0	22	October 19, 2024
RuntimeError when setting custom Ca and Cb matrices in Wavefunction	1	29	October 17, 2024
Mixed RHF and ROHF	2	27	October 15, 2024
Psimrcc energy calculation not right for symmetry c1	2	35	October 11, 2024
Offline instalation build	0	21	October 9, 2024
Is it required to run fsapt.py after FISAPT SAPT	0	15	October 8, 2024
Attempting to build on HPC - Eigen issues build	0	23	October 8, 2024
What meanings do the value "Total E, Thermal(internal) energy at 298.15 [K]" have?	2	36	October 6, 2024
Normalization of density in Cubeprop	4	53	October 4, 2024
Suggestions for HPC installation? build	2	72	September 29, 2024
Error in dihedral scan	0	13	September 24, 2024
Charge and multiplicity for non neutral fragments	1	39	September 24, 2024
Need Help Running Psi4 on Multiple Nodes with SLURM and OpenMPI	2	64	September 19, 2024
CP-corrected DBOC using Psi4/CFour	0	54	September 8, 2024
Optimization for intermidiate of NAS reaction Geometry Optimization	3	47	September 7, 2024
Print two electron integrals	5	2237	September 5, 2024
Psi4 mol matrix having same geometry coordinates for all atoms Geometry Optimization	4	33	October 28, 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…