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Segmentation fault error on O2 dimer energy calculation
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10
|
133
|
June 26, 2024
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Correlation ZPE
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1
|
70
|
June 26, 2024
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The First Derivative of TDM for the cartersian coordinate
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7
|
169
|
June 24, 2024
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wB97X-3c energy is inconsistent with those with other methods
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3
|
177
|
June 23, 2024
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Performance and Integration Scheme of Range-Separated Hybrids
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0
|
104
|
June 20, 2024
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Energy is Converged, but RMS Convergence Seems 'Stuck'
|
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16
|
476
|
June 20, 2024
|
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Convergence errors during dihedral scan
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5
|
140
|
June 20, 2024
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CBS optimization didn't converge and we got imaginary frequencies
|
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6
|
184
|
June 19, 2024
|
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QCElemental Molecule Format Error
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2
|
161
|
June 17, 2024
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FISAPT0 Unable to find a basis set
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6
|
186
|
June 13, 2024
|
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How does Psi4 build portable packages?
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2
|
72
|
June 11, 2024
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Convergence error when using Arkane with Pis4
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4
|
103
|
June 10, 2024
|
|
Use old Psi4 Version
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|
2
|
191
|
June 10, 2024
|
|
Partition electron density and visualize cube file
|
|
0
|
100
|
June 4, 2024
|
|
When computing potential integrals
|
|
4
|
83
|
June 4, 2024
|
|
How to make geometry relaxation robuts?
|
|
0
|
75
|
May 31, 2024
|
|
Process Killed when running calculation on molecule with 148 atoms using wB97M-D3BJ/def2-TZVPPD
|
|
4
|
189
|
May 31, 2024
|
|
Module Not Found Error when Trying to Import psi4_losc
|
|
5
|
214
|
May 29, 2024
|
|
PWPB95-D3BJ2B - segmentation fault
|
|
0
|
138
|
May 29, 2024
|
|
Incorrect optimized structures
|
|
5
|
156
|
May 29, 2024
|
|
Dependency error when installing psi4 in a fresh conda environment
|
|
8
|
659
|
May 29, 2024
|
|
Which B97 is which?
|
|
2
|
409
|
May 28, 2024
|
|
Install issues with 1.9.1
|
|
1
|
265
|
May 16, 2024
|
|
Units for electric field in Psi4
|
|
0
|
162
|
May 9, 2024
|
|
Failed to build psi4 from source using conda on MacOS silicon
|
|
4
|
234
|
May 7, 2024
|
|
Continuing after failed geometry optimization
|
|
2
|
1247
|
May 3, 2024
|
|
Fast computation of electrostatic potential on grid
|
|
6
|
1341
|
July 1, 2024
|
|
Build failing - "Property 'VENDOR' is not allowed."
|
|
3
|
163
|
May 1, 2024
|
|
Optimize With Distance Constraint
|
|
3
|
202
|
May 1, 2024
|
|
SAPT electrostatics concerns
|
|
1
|
221
|
April 29, 2024
|