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Orbital localization on a dimer system
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3
|
June 5, 2019
|
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Failure to converge DFT
|
26
|
June 3, 2019
|
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Closed-shell orbitals for open-shell CCSD(T)
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6
|
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?
|
8
|
May 30, 2019
|
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Missing header when updating
|
8
|
May 28, 2019
|
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Custom optimization routine
|
3
|
May 28, 2019
|
|
Running PCM calculation with Psi4 module
|
3
|
May 23, 2019
|
|
Higher order SAPT with RI for heavier elements
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2
|
May 23, 2019
|
|
Newbie - trying to do MOs and getting errors
|
18
|
May 15, 2019
|
|
Segfault in 1.4a1.dev60
|
8
|
July 14, 2019
|
|
Finite Temperature DFT
|
3
|
May 15, 2019
|
|
How to get Dihedral angle for redundant coordinates?
|
20
|
May 15, 2019
|
|
How to get the energy of the orbitals?
|
2
|
May 14, 2019
|
|
Unusually High Electrostatic Energy for Ionic Systems w/ SAPT2+3?
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6
|
May 14, 2019
|
|
MinAO file extension
|
2
|
May 9, 2019
|
|
How to obtain localized orbitals
|
2
|
February 6, 2018
|
|
**Fatal Error: SCF::DF: Disk based algorithm requires
|
3
|
May 8, 2019
|
|
Molden Orbital Rotation Issue
|
6
|
July 6, 2019
|
|
Input coordinate units problem
|
4
|
July 5, 2019
|
|
OpenMP library linking problem
|
4
|
May 6, 2019
|
|
Thermodynamic analysis for weakly bound complexes
|
5
|
July 2, 2019
|
|
State-Averaged CASSCF with Symmetry
|
4
|
May 2, 2019
|
|
Generate SAD guess with PSI4
|
4
|
July 1, 2019
|
|
SAPT(DFT) wB97X-V Error
|
7
|
May 2, 2019
|
|
Interaction between transition metal and waters
|
3
|
May 2, 2019
|
|
Save orbitals and restart SCF
|
2
|
April 29, 2019
|
|
Trouble with optimize function, cbs extrapolation and CFOUR
|
12
|
April 27, 2019
|
|
How to restart a killed CBS job in PSI4?
|
3
|
April 26, 2019
|
|
External potential in FISAPT module
|
2
|
April 26, 2019
|
