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Archive for electronic ground states?
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4
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109
|
February 16, 2021
|
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Read wavefunction of different spin multiplicity in CASSCF
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0
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70
|
December 18, 2020
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Assign Hartree-Fock coefficients to corresponding atoms
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14
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168
|
February 12, 2021
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Reuse integrals between jobs
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16
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1201
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December 12, 2020
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How to parse mixing basis sets in python input
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2
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91
|
February 8, 2021
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Select symmetry type (the irrep) of the wave function in CASSCF
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5
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82
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February 6, 2021
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Output Molden normal modes file in Jupyter Notebook
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5
|
95
|
February 5, 2021
|
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Problem with building Psi4-1.4
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2
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135
|
December 7, 2020
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Constrained Optimisation not Converging
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4
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97
|
February 5, 2021
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How to surpass "Following atoms are too close:" at least to 0.01 angstrom or allowing ghost atom(s) with a closer distance
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3
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108
|
December 4, 2020
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PCM- Psi4 vs. Gaussian
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3
|
131
|
December 1, 2020
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SAPT_DFT segmentation error
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6
|
129
|
December 1, 2020
|
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Calculating ESP Fields in Memory
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3
|
88
|
January 30, 2021
|
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Issues Passing Variables to pyc Module
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0
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63
|
November 30, 2020
|
|
Question on calculation setup (gengeral)
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2
|
84
|
January 29, 2021
|
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MBIS radial moments
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3
|
120
|
November 30, 2020
|
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Warning: No calculation saved. Psi4 segmentation fault possible.
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2
|
92
|
November 30, 2020
|
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Dipole is being calculated wrongly
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5
|
101
|
January 27, 2021
|
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DF-OMPx segfaults depending on system size
|
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10
|
136
|
January 24, 2021
|
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Minimal psi4 for testing purposes
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5
|
140
|
November 23, 2020
|
|
Build psi4.core Module
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|
3
|
100
|
November 23, 2020
|
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PSI SAP0 Calculation -- ignore delta-HF calculations
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|
1
|
95
|
November 19, 2020
|
|
Basis set SAPT0
|
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3
|
93
|
November 17, 2020
|
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Trouble running OpenFermion-Psi4 script
|
|
6
|
98
|
January 16, 2021
|
|
Large calculation ao_eri seg fault
|
|
12
|
154
|
November 16, 2020
|
|
celemental.exceptions.ValidationError: Following atoms are too close:
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|
3
|
126
|
November 7, 2020
|
|
Inquiry about big molecules
|
|
0
|
105
|
November 7, 2020
|
|
Segmentation fault
|
|
9
|
143
|
October 24, 2020
|
|
Is DBOC in Psi4?
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|
3
|
1142
|
October 14, 2020
|
|
PSI4 Error in memory
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|
9
|
251
|
October 13, 2020
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