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WFN not saved from a frequency calculation
|
|
0
|
234
|
March 29, 2023
|
|
Memory/Core effect on reproducing calculations to higher precision
|
|
2
|
209
|
March 27, 2023
|
|
Frequency calculation extremely slow
|
|
7
|
462
|
May 24, 2023
|
|
Error after using pk = Psikit()
|
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1
|
207
|
March 24, 2023
|
|
Vibrational Hamiltonian
|
|
1
|
197
|
March 16, 2023
|
|
SCF calculations of an optimized geometry is slow to converge
|
|
10
|
519
|
March 14, 2023
|
|
SAPT0, open-shell and closed-shell intermolecular interaction; DFHelper:get tensor:read error
|
|
3
|
309
|
March 11, 2023
|
|
Modified cc-pv5z basis set in PSI4?
|
|
3
|
226
|
March 7, 2023
|
|
Integral transformation using abelian symmetry
|
|
3
|
205
|
February 25, 2023
|
|
More detailed explanation of guess_mix
|
|
7
|
249
|
April 25, 2023
|
|
SCF iterations do not converge in water - Zn2+ system
|
|
3
|
271
|
February 24, 2023
|
|
Frequency calculation on an optimized geometry + thermodynamic analysis
|
|
5
|
395
|
February 22, 2023
|
|
GDMA problem: "CC" density not found
|
|
0
|
206
|
February 17, 2023
|
|
Reallocation of matrix object 'Ca' with new matrix of different dimension
|
|
3
|
191
|
February 15, 2023
|
|
Error with Pb scf calculation
|
|
8
|
692
|
February 9, 2023
|
|
Constraining spins to an atom
|
|
12
|
332
|
February 3, 2023
|
|
Problem with Psi4 installation
|
|
1
|
314
|
January 25, 2023
|
|
Different energies and much longer time for DKH2 comparing with molpro
|
|
6
|
314
|
March 26, 2023
|
|
Psi4 exitfunctions error messages at the end of multi-step parallel calculation
|
|
3
|
317
|
January 23, 2023
|
|
Lmax_exceeded error for optimizing single Zinc ion
|
|
5
|
446
|
January 22, 2023
|
|
FIXED_DIHEDRAL is not a valid option
|
|
5
|
483
|
January 20, 2023
|
|
Forrtl: severe (174): SIGSEGV, segmentation fault occurred when calculating DFT energy
|
|
11
|
540
|
January 20, 2023
|
|
Multiplicity default
|
|
2
|
187
|
January 17, 2023
|
|
Help with using refactored Vector class
|
|
4
|
230
|
March 7, 2023
|
|
Output visualization
|
|
1
|
480
|
January 2, 2023
|
|
wB97X-D4BJ missing D4 gradients?
|
|
9
|
524
|
December 29, 2022
|
|
Psi4 v1.7 conda availability?
|
|
5
|
315
|
February 22, 2023
|
|
Dihedral angle in FFparam-gui
|
|
2
|
293
|
December 21, 2022
|
|
Unit of Isosurface value
|
|
2
|
190
|
December 20, 2022
|
|
Multiplicity in Molecule Keywords
|
|
3
|
337
|
December 14, 2022
|