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Libvdwxc for vdW-DF-cx
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1
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June 23, 2019
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Transition dipoles between Electronic and ground vibrational states
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2
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June 21, 2019
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Issue with electrostatic potential calculation on a grid
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6
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June 20, 2019
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Use of the previous geometry guess for the scf calculation
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4
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August 18, 2019
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Fast computation of electrostatic potential on grid
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3
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June 16, 2019
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RS-RFO Produces Geometry Convergence Problems for Constrained Optimization Scan
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4
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June 16, 2019
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Save wavefunction/Density matrix as binary?
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2
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June 14, 2019
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Optimization is encountered with problem!
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13
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June 14, 2019
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Analytical gradients for double hybrids
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2
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June 14, 2019
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Looks like a small error in psi4numpy
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4
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June 11, 2019
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Vibrational transition magnetic dipole moments
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2
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June 11, 2019
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Integrals with three zero indices in fcidump file
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2
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June 11, 2019
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Estimation of XPS core level electron binding energies
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12
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June 7, 2019
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Extracting orbitals for a state averaged calculation
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8
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June 5, 2019
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Orbital localization on a dimer system
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4
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August 4, 2019
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Failure to converge DFT
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27
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August 2, 2019
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Closed-shell orbitals for open-shell CCSD(T)
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6
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June 1, 2019
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Is CCSD(Λ)_T available at psi 4 J. Chem. Phys. 136, 204114 (2012); https://doi.org/10.1063/1.4720382
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3
|
May 28, 2019
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Print out virial ratio?
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8
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May 30, 2019
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Missing header when updating
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9
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July 27, 2019
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Custom optimization routine
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4
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July 27, 2019
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Running PCM calculation with Psi4 module
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3
|
May 23, 2019
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Higher order SAPT with RI for heavier elements
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2
|
May 23, 2019
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Newbie - trying to do MOs and getting errors
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18
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May 15, 2019
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Segfault in 1.4a1.dev60
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8
|
July 14, 2019
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Finite Temperature DFT
|
3
|
May 15, 2019
|
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How to get Dihedral angle for redundant coordinates?
|
20
|
May 15, 2019
|
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How to get the energy of the orbitals?
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2
|
May 14, 2019
|
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Unusually High Electrostatic Energy for Ionic Systems w/ SAPT2+3?
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6
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May 14, 2019
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MinAO file extension
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2
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May 9, 2019
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