About the feature-request category
|
|
0
|
1717
|
July 16, 2015
|
A,B, and C Dipole Moments
|
|
0
|
31
|
April 12, 2024
|
Feature request: Generate frontier_orbital range in cubeprop
|
|
0
|
105
|
January 18, 2024
|
Changes to output of optimization and frequency calculationsfor convenience
|
|
3
|
354
|
November 23, 2023
|
How can I project the Gaussian functions onto a basis of atomic orbitals?
|
|
1
|
225
|
September 12, 2023
|
Print Exchange contribution in hybrid DFT Functional
|
|
0
|
199
|
July 19, 2023
|
Defining frozen core settings in Psi4 for a composite scheme
|
|
1
|
217
|
April 25, 2023
|
Silence output files from psi4 as python module
|
|
3
|
356
|
January 18, 2023
|
Parallelization improvement
|
|
2
|
316
|
January 10, 2023
|
Unable to silence auxiliary prints in psi4.driver.energy
|
|
2
|
295
|
October 2, 2022
|
COSX for range-separated hybrids?
|
|
2
|
488
|
June 6, 2022
|
Analytic second derivatives for DFT
|
|
4
|
656
|
July 15, 2022
|
PCMSolver Parallelisation
|
|
10
|
3493
|
March 9, 2022
|
Improved error message when using incorrect reference type
|
|
3
|
586
|
February 26, 2022
|
Davidson size-consistency correction in RAS
|
|
2
|
448
|
November 12, 2021
|
Scf level shift?
|
|
6
|
1591
|
July 3, 2021
|
Nuclear potential integrals broken out by nucleus
|
|
9
|
899
|
June 2, 2021
|
PCM analytic gradients
|
|
2
|
533
|
May 18, 2021
|
Geometry and frequency in fchk file
|
|
0
|
458
|
May 9, 2021
|
R2SCAN-3c for biomolecules
|
|
4
|
992
|
April 22, 2021
|
Routine calculating the interaction energy of electron density with point charge
|
|
0
|
561
|
April 9, 2021
|
Diagonal Born-Oppenheimer correction
|
|
1
|
559
|
April 8, 2021
|
Density fitted range-separated exchange
|
|
7
|
698
|
June 3, 2021
|
Atomic Forces from Electron Density
|
|
16
|
1540
|
March 29, 2021
|
Automatic selection of active orbitals
|
|
3
|
1543
|
February 11, 2021
|
MBIS radial moments
|
|
3
|
725
|
November 30, 2020
|
Reading from .fchk files
|
|
5
|
1345
|
July 22, 2020
|
Explicitly correlated methods
|
|
5
|
2532
|
May 14, 2020
|
Geometry Optimisation with arbitrary wavefunction
|
|
4
|
907
|
February 21, 2020
|
Restarting a SCF with another reference SCF wavefunction
|
|
8
|
2199
|
April 5, 2020
|