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Different "SCF" and "Reference" energies for a CCSD calculation?
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5
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611
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May 4, 2024
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Threading and Parallelism
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2
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423
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February 27, 2024
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Transition dipoles between Electronic and ground vibrational states
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2
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669
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February 26, 2024
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About the validity of SAPT0 with a "discontinuous" monomer
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0
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257
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February 22, 2024
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Installing Psi4 for Matlab use
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0
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199
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February 10, 2024
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Compilation with AOCC
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5
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385
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April 4, 2024
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Excitation and de-excitation matrix
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4
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246
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February 1, 2024
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Excited sapt calculation
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0
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249
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January 30, 2024
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SAPT for Macroheterocycle - Phenyl interactions connected via -Al-O- linker
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0
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225
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January 29, 2024
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Feature request: Generate frontier_orbital range in cubeprop
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0
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217
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January 18, 2024
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KE from CCSD density matrix not matching value in output file
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3
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375
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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
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267
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December 25, 2023
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Generate and animate vibrations using Psi4 and Blender
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3
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572
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December 22, 2023
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Applying an external electric field
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0
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254
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December 19, 2023
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How to get or calculate the dual descriptor at atom level?
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0
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283
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December 14, 2023
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Psi4 compilation from source with libint2 and ecpint
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1
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439
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December 11, 2023
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Constrained geometry optimization - completely fixing cartesian xyz coordinates
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1
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349
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December 9, 2023
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Frequency differences between code versions
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2
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308
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December 8, 2023
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SAPT on windows platform
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0
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313
|
December 5, 2023
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Changes to output of optimization and frequency calculationsfor convenience
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3
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546
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November 23, 2023
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Dispersion gradients
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5
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412
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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
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316
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November 21, 2023
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DF-UMP2 and DF-CCSD(T) unrelaxed density not generated
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3
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491
|
November 21, 2023
|
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Excited state geometry optimization
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2
|
357
|
November 16, 2023
|
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Support for Fragment Molecular Orbital (FMO)
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3
|
428
|
November 14, 2023
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FSAPT calculations for cucurbiy[7]uryl complex with L-DOPA
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3
|
368
|
November 9, 2023
|
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Installing from source code for Mac silicon
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5
|
502
|
November 9, 2023
|
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EOM-CC3 calculation
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2
|
312
|
November 7, 2023
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EOM-CC3 calculation of triplet excited state
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2
|
455
|
November 6, 2023
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Restarting DFT calculation from DF electron density
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2
|
250
|
November 2, 2023
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