|
Running DFT error message
|
|
7
|
83
|
May 21, 2020
|
|
Understanding orbital values
|
|
2
|
76
|
May 19, 2020
|
|
Obtaining result from oeprop in Python API
|
|
8
|
64
|
May 18, 2020
|
|
Understanding which orbitals form the frozen core
|
|
4
|
81
|
May 16, 2020
|
|
Calculating transition and state density matrices and dipole moment matrices
|
|
5
|
100
|
May 13, 2020
|
|
Compute frequency from wavefunction
|
|
2
|
86
|
May 12, 2020
|
|
Compute property at given 3D coordinates
|
|
5
|
82
|
May 12, 2020
|
|
Propagate MCSCF guess orbitals
|
|
22
|
161
|
May 11, 2020
|
|
When does Psi4 support TDDFT calculations?
|
|
7
|
442
|
May 9, 2020
|
|
GCC OpenMP + MKL, Performance Tips / Optimizations and a Bug
|
|
8
|
86
|
May 8, 2020
|
|
Running multiple psi4 jobs
|
|
3
|
81
|
May 3, 2020
|
|
Is there a way to get Raman intensities in a form appropriate for a Molden or Avogadro input file
|
|
4
|
98
|
June 27, 2020
|
|
Difficulties converging UKS energies
|
|
3
|
104
|
April 27, 2020
|
|
Definition of atomic orbital
|
|
4
|
76
|
June 26, 2020
|
|
Psi4 and AMBER conflict [ different python in different places ]
|
|
4
|
101
|
April 14, 2020
|
|
Interface with MRCC
|
|
7
|
96
|
April 14, 2020
|
|
How to access PubChem from python modules
|
|
5
|
83
|
June 10, 2020
|
|
Vibration Data To Molden
|
|
2
|
92
|
April 11, 2020
|
|
I couldn' t optimize my molecule [version: 1.3.2]
|
|
11
|
153
|
June 7, 2020
|
|
Segmentation fault when using a wavefunction from file
|
|
9
|
105
|
April 8, 2020
|
|
Where was psi4 installed?
|
|
7
|
149
|
April 6, 2020
|
|
Running without WSL
|
|
3
|
75
|
April 5, 2020
|
|
Getting wavefunction object from file
|
|
6
|
68
|
June 4, 2020
|
|
How to Calculate ESP Charges with DFT/6,311G++(2d,2p)?
|
|
12
|
261
|
June 4, 2020
|
|
DFT SCF not converging
|
|
13
|
117
|
June 4, 2020
|
|
Error in running on centos (undefinted name ‘true’)
|
|
4
|
78
|
April 4, 2020
|
|
Lambda-CCSD(T) Density
|
|
10
|
83
|
June 3, 2020
|
|
Set GaussianShell coefficient?
|
|
5
|
98
|
April 3, 2020
|
|
Obtaining IP/EA using EOM-CC
|
|
2
|
87
|
April 2, 2020
|
|
DETCI finds an "extra" excited state
|
|
2
|
73
|
April 2, 2020
|
