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Problem with tungsten - DFT and HF (SCF) - unreasonable energies
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6
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974
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May 21, 2022
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Calculations with custom basis sets run slower with multiple threads
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9
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576
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July 17, 2022
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Run consecutive Psi4 jobs via python
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3
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473
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May 18, 2022
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Segfault error using PSI4 in my program
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1
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322
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May 17, 2022
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A question about SNS-MP2
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6
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392
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May 16, 2022
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Jun-cc-pvdz basis set for Pd and Pt
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4
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594
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July 15, 2022
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Future GFN2-xTB implementation?
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4
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733
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May 13, 2022
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How to run psi4 on windows 10?
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32
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4179
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May 5, 2022
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An unknown problem when PSI4 is ran
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3
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296
|
May 4, 2022
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CISD Quadrupoles
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10
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554
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July 1, 2022
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UKS Optimisation Speed vs Gaussian
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7
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813
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April 30, 2022
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Natural Orbitals from DMRG
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2
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358
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April 27, 2022
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Natural Occupation number
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3
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378
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April 8, 2022
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Jupyter notebooks Usability
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9
|
772
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April 7, 2022
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IR intensities in psi4 1.5
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4
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436
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April 7, 2022
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Visualizing Electronic states from CISD or FCI calculation
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7
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545
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March 29, 2022
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PSI4 installation via pip
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2
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1284
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March 28, 2022
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Custom guess for Hartree-Fock
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21
|
1493
|
March 27, 2022
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Print coefficients of exchange correlation functional
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2
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305
|
March 27, 2022
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Fatal Error: SCF::DF: Disk based algorithm requires 2 (A|B) fitting metrics and an (A|mn) chunk on core. (Memory issue when calculating RESP charge)
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3
|
546
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March 18, 2022
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Computing <S^2> on an FCI calculation
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3
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305
|
March 17, 2022
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Failing to generate .cube files
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7
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488
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March 17, 2022
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Best Viewer for PSI4 and log files
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3
|
533
|
March 16, 2022
|
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Can't get rid of imaginary frequency
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4
|
477
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March 11, 2022
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Electrostatic potential
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2
|
665
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March 10, 2022
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DFT (from scratch) doesn't converge to the correct result
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5
|
616
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May 8, 2022
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PES Scan converge issue in HF molecule
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8
|
539
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March 5, 2022
|
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Retry un-converged SCF from Python
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6
|
785
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March 1, 2022
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Z-matrix unprocessable
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3
|
627
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February 27, 2022
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TDSCF calculation for large system
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8
|
603
|
February 21, 2022
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