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Defining charge, multiciplity for fragments in FI-SAPT0 calculations
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0
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270
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August 12, 2022
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Get R amplitudes an in CCEOM
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5
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383
|
August 12, 2022
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Fatal Error: PsiOutStream: Failed to open file
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2
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353
|
August 9, 2022
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Availability of command line Psi4 scripts
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2
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365
|
August 5, 2022
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How to run multiple computations
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3
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333
|
July 29, 2022
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Need help to run HOMO-LUMO calcualtion in psi4
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9
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857
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September 25, 2022
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Learning to code for PSI
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3
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485
|
July 25, 2022
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Saving CCSD density for read-in
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6
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957
|
July 20, 2022
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Is it possible to obtain non spin traced 1,2,3 and 4-RDMs in MO basis from MP2 calculation?
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6
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400
|
July 18, 2022
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Init_matrix : allocation error Could not converge geometry optimization in 0 iterations
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5
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358
|
July 9, 2022
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TypeError when importing Psi4 into Python
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3
|
485
|
July 8, 2022
|
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Where to set VDW_RADII?
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4
|
707
|
July 7, 2022
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Resp charges for pd
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0
|
672
|
July 7, 2022
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"unexpected character after line continuation character" error after conda install on mac
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3
|
514
|
July 7, 2022
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How to copy orbitals from cas_wfn to scf_wfn?
|
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7
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475
|
July 5, 2022
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Error Writing Files
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1
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588
|
July 4, 2022
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Restart/continue from fchk
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3
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425
|
June 28, 2022
|
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ADIIS minimization failed. File a bug
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9
|
847
|
June 20, 2022
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Input of different versions of FCIDUMP module
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6
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324
|
June 16, 2022
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Generate .wfn file from an energy or optimization calculation
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2
|
534
|
June 15, 2022
|
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Radical Anion Error/Bug in 1.6
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6
|
402
|
June 14, 2022
|
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FCIDUMP of different version
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3
|
414
|
June 14, 2022
|
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Error: "Unable to find a basis set..." with CFOUR
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0
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374
|
June 12, 2022
|
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Pis4 not available in Conda channels
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2
|
634
|
June 9, 2022
|
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Print approx. T2 each OO step
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2
|
278
|
June 4, 2022
|
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Problems with CBS and version 1.6
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5
|
372
|
May 28, 2022
|
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Very different H3 molecule ROHF energy with near identical geometry
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13
|
557
|
May 25, 2022
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Problem with readin ECP
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0
|
312
|
May 22, 2022
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Problem with tungsten - DFT and HF (SCF) - unreasonable energies
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6
|
968
|
May 21, 2022
|
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Calculations with custom basis sets run slower with multiple threads
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|
9
|
562
|
July 17, 2022
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