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SAPT for open shell fragments
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6
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235
|
August 23, 2024
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How force PSI4 to automatically print out E_BSSE?
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2
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112
|
August 23, 2024
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Some questions about PSi4 1.9
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0
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104
|
August 18, 2024
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Electron Density Surfaces - Localized Orbitals
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0
|
83
|
August 9, 2024
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Cannot calculate eri of (obs,cabs|cabs,cabs) using mints.ao_eri() in f12
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2
|
85
|
August 5, 2024
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Download issues July 30-31 2024
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1
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66
|
August 1, 2024
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How to obtain State averaged CASSCF?
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0
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79
|
July 31, 2024
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Building psi4 error v1.9.1
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1
|
117
|
July 31, 2024
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Increasing precision of normal modes reported in log file
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3
|
74
|
July 28, 2024
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Repeat energy() with changed core integrals
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6
|
516
|
July 19, 2024
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Which libint version is being used?
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15
|
329
|
July 19, 2024
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How do you troubleshoot "inconsistent or unspecified charge/multiplicity"?
|
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3
|
291
|
July 18, 2024
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EA-EOM and IP-EOM CCSD by CONTINUUM orbital trick
|
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0
|
120
|
July 17, 2024
|
|
Units for Nx3 grid in ESP calculation
|
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3
|
89
|
July 15, 2024
|
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IR intensities in HF
|
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2
|
132
|
July 15, 2024
|
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Atoms are too close after installation
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3
|
301
|
September 10, 2024
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Strange MP2 and CCSD forces when point charges included
|
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1
|
95
|
July 12, 2024
|
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Validation error - probably due to symmetry misproperly labeled to molecule
|
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3
|
94
|
July 11, 2024
|
|
NMR calculation in psi4
|
|
4
|
271
|
July 11, 2024
|
|
Energy calculation error
|
|
10
|
215
|
July 8, 2024
|
|
Could Someone Give me Advice on Optimizing Basis Set Selection for Calculating Reaction Energies?
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3
|
459
|
July 2, 2024
|
|
Segmentation fault error on O2 dimer energy calculation
|
|
10
|
229
|
June 26, 2024
|
|
Correlation ZPE
|
|
1
|
104
|
June 26, 2024
|
|
The First Derivative of TDM for the cartersian coordinate
|
|
7
|
265
|
June 24, 2024
|
|
wB97X-3c energy is inconsistent with those with other methods
|
|
3
|
252
|
June 23, 2024
|
|
Performance and Integration Scheme of Range-Separated Hybrids
|
|
0
|
137
|
June 20, 2024
|
|
Energy is Converged, but RMS Convergence Seems 'Stuck'
|
|
16
|
745
|
June 20, 2024
|
|
Convergence errors during dihedral scan
|
|
5
|
239
|
June 20, 2024
|
|
CBS optimization didn't converge and we got imaginary frequencies
|
|
6
|
270
|
June 19, 2024
|
|
QCElemental Molecule Format Error
|
|
2
|
233
|
June 17, 2024
|