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Plotting XC potential in real space
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7
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424
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March 13, 2024
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How to align the atomic orbitals between pyscf and psi4
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8
|
846
|
March 13, 2024
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Optimizing Organometallic Complexes (lmax_exceeded -- angular momentum limit exceeded)
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6
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410
|
March 12, 2024
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Segmentation fault error running the basic H2O scf energy example
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1
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277
|
March 7, 2024
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Different "SCF" and "Reference" energies for a CCSD calculation?
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5
|
630
|
May 4, 2024
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Threading and Parallelism
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2
|
434
|
February 27, 2024
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Transition dipoles between Electronic and ground vibrational states
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2
|
681
|
February 26, 2024
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About the validity of SAPT0 with a "discontinuous" monomer
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0
|
262
|
February 22, 2024
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Installing Psi4 for Matlab use
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0
|
200
|
February 10, 2024
|
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Compilation with AOCC
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5
|
400
|
April 4, 2024
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Excitation and de-excitation matrix
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4
|
248
|
February 1, 2024
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Excited sapt calculation
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0
|
256
|
January 30, 2024
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SAPT for Macroheterocycle - Phenyl interactions connected via -Al-O- linker
|
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0
|
226
|
January 29, 2024
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Feature request: Generate frontier_orbital range in cubeprop
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0
|
222
|
January 18, 2024
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KE from CCSD density matrix not matching value in output file
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3
|
378
|
January 2, 2024
|
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How to estimate activation energy and pre exponential factor for a surface reaction
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0
|
269
|
December 25, 2023
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Generate and animate vibrations using Psi4 and Blender
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3
|
583
|
December 22, 2023
|
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Applying an external electric field
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0
|
256
|
December 19, 2023
|
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How to get or calculate the dual descriptor at atom level?
|
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0
|
283
|
December 14, 2023
|
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Psi4 compilation from source with libint2 and ecpint
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1
|
442
|
December 11, 2023
|
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Constrained geometry optimization - completely fixing cartesian xyz coordinates
|
|
1
|
360
|
December 9, 2023
|
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Frequency differences between code versions
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|
2
|
315
|
December 8, 2023
|
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SAPT on windows platform
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0
|
317
|
December 5, 2023
|
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Changes to output of optimization and frequency calculationsfor convenience
|
|
3
|
558
|
November 23, 2023
|
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Dispersion gradients
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|
5
|
418
|
January 22, 2024
|
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Fchk() of CCSD(T) broken for PSI4-1.8 and 1.8.1
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1
|
316
|
November 21, 2023
|
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DF-UMP2 and DF-CCSD(T) unrelaxed density not generated
|
|
3
|
498
|
November 21, 2023
|
|
Excited state geometry optimization
|
|
2
|
359
|
November 16, 2023
|
|
Support for Fragment Molecular Orbital (FMO)
|
|
3
|
434
|
November 14, 2023
|
|
FSAPT calculations for cucurbiy[7]uryl complex with L-DOPA
|
|
3
|
381
|
November 9, 2023
|