|
Question regarding the eigendecomposition of matrices in the Psi4 Code
|
|
4
|
64
|
May 21, 2021
|
|
Creating/Finding a small but realistic MD model for my research?
|
|
5
|
68
|
May 20, 2021
|
|
Fraction charge calculations in UKS vs UHF
|
|
2
|
100
|
May 20, 2021
|
|
Excited states polarizabilities
|
|
4
|
63
|
May 19, 2021
|
|
BrianQC and D3BJ error
|
|
11
|
138
|
May 19, 2021
|
|
EOM-CCSD for triplets excited states
|
|
2
|
64
|
May 18, 2021
|
|
Dct calculation using python failed DF_BASIS_DCT
|
|
3
|
45
|
May 18, 2021
|
|
PCM analytic gradients
|
|
2
|
52
|
May 18, 2021
|
|
Obtaining excited state 1RDMs and 1TDMs in AO Basis for symmetries other than C1
|
|
4
|
106
|
May 14, 2021
|
|
Memory usage using jupyter (writing cubes)
|
|
5
|
86
|
May 14, 2021
|
|
Memory taken importing psi4 module (v1.4)
|
|
1
|
67
|
May 14, 2021
|
|
Atomic Polarizabilities
|
|
0
|
59
|
May 10, 2021
|
|
Transition Dipole Calculation
|
|
0
|
54
|
May 10, 2021
|
|
Geometry and frequency in fchk file
|
|
0
|
56
|
May 9, 2021
|
|
Adding extra term to Hamiltonian
|
|
2
|
96
|
May 6, 2021
|
|
Copy restricted VBase to unrestriced VBase
|
|
4
|
72
|
May 4, 2021
|
|
Get two-particle density matrix from a CC calculation
|
|
9
|
99
|
May 4, 2021
|
|
Problem with building Psi4-1.4
|
|
4
|
292
|
May 1, 2021
|
|
Self Interaction Error quantificiation
|
|
2
|
77
|
April 29, 2021
|
|
Composite basis set
|
|
1
|
80
|
April 28, 2021
|
|
How come I can optimize 'Indole' but not '1-Methyl-1H-indole-3-carboxamide'?
|
|
2
|
95
|
April 27, 2021
|
|
Adding DFTD3 after compile
|
|
0
|
47
|
April 27, 2021
|
|
OD(T) method J.Chem. Phys. 136, 204114 (2012)
|
|
6
|
86
|
April 27, 2021
|
|
R2SCAN-3c for biomolecules
|
|
4
|
143
|
April 22, 2021
|
|
Set parallel run in python loading psi4
|
|
3
|
70
|
June 21, 2021
|
|
Extracting optimized geometry
|
|
5
|
931
|
April 27, 2021
|
|
Psi4/numpy + pcm stuck in Molecular Quadrature
|
|
3
|
64
|
April 21, 2021
|
|
PSI4 with BrianQC add-on
|
|
4
|
95
|
April 20, 2021
|
|
Developer Slack Channel Access
|
|
3
|
60
|
April 15, 2021
|
|
Plotting natural transition orbitals
|
|
1
|
71
|
April 14, 2021
|
