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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…

3 August 12, 2019
Welcome to the PSI4 Forum! 2 July 16, 2015
Excited State Diagnostics for CC2 1 September 20, 2019
'Failed to converge' in sapt calculation 8 September 19, 2019
Nuclear potential integrals broken out by nucleus 1 September 19, 2019
Fatal Error: A Matrix is not SPD 5 September 17, 2019
SAPT (DFT) m062x 2 September 16, 2019
About SAPT (DFT) 4 September 16, 2019
Torsiondrive crashes with basis dzvp and b3lyp-d3bj method 5 September 14, 2019
How to user-define a DF_BASIS_DCFT basis in PSI4 5 September 13, 2019
EDA analysis with psi4 17 September 13, 2019
Built from source, now how do i uninstall psi4? 6 September 3, 2019
The total binding energy in SAPT energy decomposition turns out to be positive 8 September 3, 2019
Atomic numbers limit in SAPT? 7 September 2, 2019
Is my T2 truncation scheme for CCSD a good idea? 9 August 30, 2019
Beginner question: `wfn_return` gives same wfn for scf and mp2 calculation 7 August 27, 2019
Multithreading in downloaded binary distribution 9 August 23, 2019
Frequency Calculation Stalls in JupyterNotebook / Python interpreter 3 August 15, 2019
X2C big 1-norm and reference wavefunction dependency 2 August 7, 2019
Sow in driver.optimize() 3 August 6, 2019
Psi4conda-1.3.2-py37-Linux-x86_64 installation problem 5 August 5, 2019
SAPT with ECP for Iodine atom 4 August 3, 2019
SCF guess read ---fresh man 19 July 29, 2019
Regarding CISD calculation 6 July 26, 2019
SAPT (DFT) issues 2 July 26, 2019
How to obtain correct HF energy from matrices 11 July 25, 2019
Possible to port on GPU (CUDA)? 4 July 23, 2019
How to technically use fractional nuclear charges 1 July 23, 2019
Energy and Gradient From Gradient Call? 4 September 15, 2019
Read in from scf with psi4.core.Wavefunction.from_file()? 2 July 12, 2019