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Topic Replies Activity
How to perform excited state calculation with CASSCF 3 January 11, 2020
Plugin FCIDUMP for CheMPS2 10 January 1, 2020
Electron Integrals for Orthogonalized Basis 4 October 31, 2019
Conventional CCSD(T) disk/memory usage? 13 October 28, 2019
Reduce two electron integrals size 2 October 25, 2019
Fock Matrix in Original Basis 6 October 24, 2019
Fatal Error: Timer ccenergy is not on 3 October 23, 2019
Frequency calculations result in `<built-in method X of PyCapsule object at Y> returned NULL without setting an error` 15 October 17, 2019
GPU_DFCC not running due to error 6 October 11, 2019
Solvent Model Calculation 3 October 11, 2019
Sequential calculations in single python function 6 December 8, 2019
The def2-tzvp basis set in psi4 is different from that downloaded from the web of Basis Set Exchange 4 December 8, 2019
Orbital Localization and Post Processing 1 October 5, 2019
Use .xyz file as input coordinate 2 October 5, 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 11 November 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
Torsiondrive crashes with basis dzvp and b3lyp-d3bj method 6 November 13, 2019
EDA analysis with psi4 17 September 13, 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
X2C big 1-norm and reference wavefunction dependency 2 August 7, 2019
Sow in driver.optimize() 3 August 6, 2019
SCF guess read ---fresh man 20 September 27, 2019
How to obtain correct HF energy from matrices 11 July 25, 2019