|
How to make geometry relaxation robuts?
|
|
0
|
63
|
May 31, 2024
|
|
Process Killed when running calculation on molecule with 148 atoms using wB97M-D3BJ/def2-TZVPPD
|
|
4
|
136
|
May 31, 2024
|
|
IRC optimization fails with "Math Domain Error"
|
|
1
|
107
|
May 31, 2024
|
|
Module Not Found Error when Trying to Import psi4_losc
|
|
5
|
126
|
May 29, 2024
|
|
PWPB95-D3BJ2B - segmentation fault
|
|
0
|
109
|
May 29, 2024
|
|
Incorrect optimized structures
|
|
5
|
119
|
May 29, 2024
|
|
Dependency error when installing psi4 in a fresh conda environment
|
|
8
|
431
|
May 29, 2024
|
|
Which B97 is which?
|
|
1
|
228
|
May 28, 2024
|
|
Install issues with 1.9.1
|
|
1
|
163
|
May 16, 2024
|
|
Units for electric field in Psi4
|
|
0
|
128
|
May 9, 2024
|
|
Failed to build psi4 from source using conda on MacOS silicon
|
|
4
|
191
|
May 7, 2024
|
|
Continuing after failed geometry optimization
|
|
2
|
1162
|
May 3, 2024
|
|
Fast computation of electrostatic potential on grid
|
|
6
|
1224
|
July 1, 2024
|
|
Build failing - "Property 'VENDOR' is not allowed."
|
|
3
|
142
|
May 1, 2024
|
|
Optimize With Distance Constraint
|
|
3
|
185
|
May 1, 2024
|
|
SAPT electrostatics concerns
|
|
1
|
176
|
April 29, 2024
|
|
Limit output of orbital energies?
|
|
1
|
123
|
April 24, 2024
|
|
Convergence of Geom opt + frozen dihedral
|
|
1
|
162
|
April 19, 2024
|
|
Unit of polarizability and meaning of the value
|
|
4
|
248
|
April 19, 2024
|
|
Perturb_dipole ? to change electric filed applied for a moleclue
|
|
2
|
173
|
April 16, 2024
|
|
A,B, and C Dipole Moments
|
|
0
|
138
|
April 12, 2024
|
|
Generating cube files for density
|
|
3
|
164
|
April 8, 2024
|
|
Defining the origin of a cube file
|
|
0
|
198
|
March 27, 2024
|
|
CCEOM can find root energies by irrep in C2v but not in Cs
|
|
3
|
240
|
March 21, 2024
|
|
LDA potential in real space: should be diagonal?
|
|
3
|
161
|
March 21, 2024
|
|
Plotting XC potential in real space
|
|
7
|
302
|
March 13, 2024
|
|
How to align the atomic orbitals between pyscf and psi4
|
|
8
|
381
|
March 13, 2024
|
|
Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
|
|
6
|
306
|
March 12, 2024
|
|
Segmentation fault error running the basic H2O scf energy example
|
|
1
|
194
|
March 7, 2024
|
|
Different "SCF" and "Reference" energies for a CCSD calculation?
|
|
5
|
430
|
May 4, 2024
|