Topic Replies Activity
Psi4 linked to gomp and iomp5 5 October 9, 2019
Sequential calculations in single python function 5 October 9, 2019
The def2-tzvp basis set in psi4 is different from that downloaded from the web of Basis Set Exchange 3 October 9, 2019
Running I-SAPT with molecule created "from_array" 2 October 7, 2019
Orbital Localization and Post Processing 1 October 5, 2019
Use .xyz file as input coordinate 2 October 5, 2019
57/5000 I work transition metals dimer. psi4 missing the number of electrons 7 October 4, 2019
Density Fit CCSD(T) with UHF reference? 2 October 3, 2019
How to user-define a DF_BASIS_DCFT basis in PSI4 6 October 3, 2019
Multithreading in downloaded binary distribution 10 September 29, 2019
Basis set Assignment problem 7 September 28, 2019
Geometry optimization of Si3H8 molecule at CCSD(T) level of theory is getting truncated 4 September 25, 2019
Regarding CISD calculation 9 September 24, 2019
MOM without orbital number 7 September 23, 2019
CEPA(0) Singles 13 September 23, 2019
Excited State Diagnostics for CC2 2 September 21, 2019
'Failed to converge' in sapt calculation 8 September 19, 2019
Nuclear potential integrals broken out by nucleus 1 September 19, 2019
SAPT (DFT) m062x 2 September 16, 2019
About SAPT (DFT) 4 September 16, 2019
Torsiondrive crashes with basis dzvp and b3lyp-d3bj method 6 November 13, 2019
EDA analysis with psi4 17 September 13, 2019
Built from source, now how do i uninstall psi4? 7 November 2, 2019
The total binding energy in SAPT energy decomposition turns out to be positive 8 September 3, 2019
Atomic numbers limit in SAPT? 8 November 1, 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 8 October 26, 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