|
About the feature-request category
|
|
0
|
1798
|
July 16, 2015
|
|
Reading wavefunctions from wfx, Molden or fchk?
|
|
0
|
53
|
January 30, 2026
|
|
DFT First order hyperpolarizability (beta)
|
|
0
|
60
|
May 16, 2025
|
|
DLPNO-CCSD(T) method
|
|
3
|
438
|
March 4, 2025
|
|
Gorling-Levy perturbation theory
|
|
0
|
49
|
January 18, 2025
|
|
EA-EOM and IP-EOM CCSD by CONTINUUM orbital trick
|
|
0
|
118
|
July 17, 2024
|
|
A,B, and C Dipole Moments
|
|
0
|
182
|
April 12, 2024
|
|
Feature request: Generate frontier_orbital range in cubeprop
|
|
0
|
218
|
January 18, 2024
|
|
Changes to output of optimization and frequency calculationsfor convenience
|
|
3
|
550
|
November 23, 2023
|
|
How can I project the Gaussian functions onto a basis of atomic orbitals?
|
|
1
|
341
|
September 12, 2023
|
|
Print Exchange contribution in hybrid DFT Functional
|
|
0
|
264
|
July 19, 2023
|
|
Defining frozen core settings in Psi4 for a composite scheme
|
|
1
|
316
|
April 25, 2023
|
|
Silence output files from psi4 as python module
|
|
3
|
594
|
January 18, 2023
|
|
Parallelization improvement
|
|
2
|
442
|
January 10, 2023
|
|
Unable to silence auxiliary prints in psi4.driver.energy
|
|
2
|
420
|
October 2, 2022
|
|
COSX for range-separated hybrids?
|
|
2
|
613
|
June 6, 2022
|
|
Analytic second derivatives for DFT
|
|
4
|
977
|
July 15, 2022
|
|
PCMSolver Parallelisation
|
|
10
|
3730
|
March 9, 2022
|
|
Improved error message when using incorrect reference type
|
|
3
|
781
|
February 26, 2022
|
|
Davidson size-consistency correction in RAS
|
|
2
|
543
|
November 12, 2021
|
|
Scf level shift?
|
|
6
|
1775
|
July 3, 2021
|
|
Nuclear potential integrals broken out by nucleus
|
|
9
|
1084
|
June 2, 2021
|
|
PCM analytic gradients
|
|
2
|
646
|
May 18, 2021
|
|
Geometry and frequency in fchk file
|
|
0
|
516
|
May 9, 2021
|
|
R2SCAN-3c for biomolecules
|
|
4
|
1192
|
April 22, 2021
|
|
Routine calculating the interaction energy of electron density with point charge
|
|
0
|
656
|
April 9, 2021
|
|
Diagonal Born-Oppenheimer correction
|
|
1
|
693
|
April 8, 2021
|
|
Density fitted range-separated exchange
|
|
7
|
828
|
June 3, 2021
|
|
Atomic Forces from Electron Density
|
|
16
|
2105
|
March 29, 2021
|
|
Automatic selection of active orbitals
|
|
3
|
2010
|
February 11, 2021
|