|
Excited state geometry optimization
|
|
2
|
235
|
November 16, 2023
|
|
PCM solver issue on Windows
|
|
3
|
286
|
October 29, 2023
|
|
Error with optimising enzyme with metal ion
|
|
2
|
240
|
July 15, 2023
|
|
Fatal Error: PSIO_ERROR:
|
|
2
|
236
|
July 22, 2023
|
|
Compilation with AOCC
|
|
5
|
186
|
April 4, 2024
|
|
Psi4 compilation from source with libint2 and ecpint
|
|
1
|
277
|
December 11, 2023
|
|
EOM-CC3 calculation of triplet excited state
|
|
2
|
291
|
November 6, 2023
|
|
FSAPT calculations for cucurbiy[7]uryl complex with L-DOPA
|
|
3
|
232
|
November 9, 2023
|
|
Input for SAPT0
|
|
1
|
310
|
August 14, 2023
|
|
How can I parse output file after the calculation finishes?
|
|
3
|
248
|
November 7, 2023
|
|
Using GCP B97-3C in psi4
|
|
3
|
214
|
August 8, 2023
|
|
Convergence problem
|
|
1
|
264
|
May 23, 2023
|
|
Energy window / orbital selection in tddft
|
|
3
|
206
|
September 8, 2023
|
|
Constrained geometry optimization - completely fixing cartesian xyz coordinates
|
|
1
|
252
|
December 9, 2023
|
|
Several way to get wavefunction?
|
|
3
|
211
|
August 16, 2023
|
|
Frequency differences between code versions
|
|
2
|
205
|
December 8, 2023
|
|
Getting individual orbital energies of atoms
|
|
1
|
267
|
October 5, 2023
|
|
How to continue a SAPT0 calculation?
|
|
1
|
234
|
June 26, 2023
|
|
Obtain one and two particle density matrix for ccsd(T)
|
|
0
|
327
|
August 7, 2023
|
|
Regarding g_convergence in optimisation
|
|
1
|
227
|
June 26, 2023
|
|
Undefined CCEOM variables
|
|
3
|
204
|
November 1, 2023
|
|
EOM-CC3 calculation
|
|
2
|
233
|
November 7, 2023
|
|
Fchk() of CCSD(T) broken for PSI4-1.8 and 1.8.1
|
|
1
|
236
|
November 21, 2023
|
|
Specifying UHF is ignored in PsiAPI
|
|
1
|
217
|
August 10, 2023
|
|
How can I project the Gaussian functions onto a basis of atomic orbitals?
|
|
1
|
236
|
September 12, 2023
|
|
Possible performance regression with Coupled-DIIS in closed-shell OO-MP3 between 1.6 and 1.7
|
|
2
|
179
|
June 15, 2023
|
|
Excitation and de-excitation matrix
|
|
4
|
134
|
February 1, 2024
|
|
Navigating exotic electronic states with DOCC and SOCC
|
|
1
|
202
|
September 8, 2023
|
|
Force acting on each atom
|
|
1
|
194
|
October 17, 2023
|
|
Threading and Parallelism
|
|
2
|
148
|
February 27, 2024
|
|
Psi4 clean + scratch space
|
|
0
|
250
|
June 19, 2023
|
|
Some Questions in Exploring Novel Metal-Bioorganic Interactions using SAPT Analysis in Psi4
|
|
0
|
258
|
September 26, 2023
|
|
CCEOM can find root energies by irrep in C2v but not in Cs
|
|
3
|
122
|
March 21, 2024
|
|
Restarting DFT calculation from DF electron density
|
|
2
|
184
|
November 2, 2023
|
|
AttributeError: 'psi4.core.RHF' object has no attribute 'set_PCM'
|
|
0
|
235
|
June 30, 2023
|
|
Job ends with error "timed out after 30 seconds"
|
|
0
|
260
|
September 8, 2023
|
|
Job ended without warning
|
|
0
|
267
|
September 8, 2023
|
|
Print Exchange contribution in hybrid DFT Functional
|
|
0
|
209
|
July 19, 2023
|
|
LDA potential in real space: should be diagonal?
|
|
3
|
96
|
March 21, 2024
|
|
Unit of polarizability and meaning of the value
|
|
3
|
116
|
April 19, 2024
|
|
Natural Population Analysis in PSI4
|
|
0
|
217
|
September 24, 2023
|
|
How to get or calculate the dual descriptor at atom level?
|
|
0
|
192
|
December 14, 2023
|
|
How to estimate activation energy and pre exponential factor for a surface reaction
|
|
0
|
177
|
December 25, 2023
|
|
CASSCF - nan values
|
|
0
|
186
|
June 25, 2023
|
|
Segmentation fault error running the basic H2O scf energy example
|
|
1
|
123
|
March 7, 2024
|
|
SAPT on windows platform
|
|
0
|
196
|
December 5, 2023
|
|
Generating cube files for density
|
|
3
|
89
|
April 8, 2024
|
|
Freezing corrdinates of fragments, image charge correction
|
|
0
|
209
|
September 1, 2023
|
|
Applying an external electric field
|
|
0
|
163
|
December 19, 2023
|
|
psi4.core.VBase and nblocks() issue
|
|
0
|
170
|
July 13, 2023
|