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Plotting Spectrum from ADCC/Psi4 Calculation
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4
|
66
|
October 17, 2021
|
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How to set geometry options for optking in python API for psi4
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7
|
116
|
October 16, 2021
|
|
Simple function for reading external molecule files
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3
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70
|
October 13, 2021
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Excited States & Transition Dipole with TD-DFT
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14
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155
|
October 13, 2021
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Memory taken importing psi4 module (v1.4)
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2
|
199
|
October 12, 2021
|
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PCM and Displacements
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1
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62
|
October 12, 2021
|
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PCM Solver Geometry Optimization
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6
|
1673
|
October 12, 2021
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Help with PCM: How to specify solvent Propylene Carbonate
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4
|
76
|
October 12, 2021
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PCM isn't threading
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1
|
82
|
October 12, 2021
|
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Fractional occupations / Fermi smearing
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7
|
101
|
October 11, 2021
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PCM Works with some molecules but not others
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1
|
62
|
October 11, 2021
|
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Work on multiple xyz files
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3
|
72
|
October 10, 2021
|
|
INTDER vibrational analysis in Psi4
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3
|
584
|
October 6, 2021
|
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Computing Polarizability Using MP2 Theory
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|
2
|
76
|
October 6, 2021
|
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Slight mismatching of CASSCF between "Total MCSCF energy" and "MCSCF root 0 energy"
|
|
7
|
280
|
October 4, 2021
|
|
Forrtl: severe (174): SIGSEGV, segmentation fault occurred
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1
|
102
|
October 2, 2021
|
|
Molecular Orbitals & ESP
|
|
11
|
161
|
October 1, 2021
|
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Performing MRCC Calculation with Brueckner orbitals
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8
|
111
|
September 30, 2021
|
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Polarizability Error & Radical Anion
|
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5
|
135
|
November 28, 2021
|
|
GRAC shift calculation clarification for SAPT-DFT
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3
|
108
|
September 29, 2021
|
|
How to run psi4 on windows 10?
|
|
29
|
867
|
September 27, 2021
|
|
IndexError: list out of range
|
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3
|
116
|
September 23, 2021
|
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Optimization complete! Obliterated/Annihilated
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2
|
92
|
September 22, 2021
|
|
Fatal Error: PSIOManager cannot get a mirror file handle
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7
|
177
|
September 17, 2021
|
|
Computing the frozen core energy
|
|
6
|
116
|
September 16, 2021
|
|
Outputting the hopping parameters (i.e. elements of the Hamiltonian)?
|
|
10
|
152
|
September 16, 2021
|
|
Threading in python API causing SCF issues
|
|
3
|
151
|
September 7, 2021
|
|
Setting psi4 scratch on Bridge2
|
|
6
|
150
|
September 2, 2021
|
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Large calculation ao_eri seg fault
|
|
15
|
428
|
September 2, 2021
|
|
Dry Run for a job
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|
1
|
105
|
September 1, 2021
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