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RAS_FRAG_SETS Usage
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5
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966
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May 27, 2023
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Webinar 48 by Diptarka Hait: OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking
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0
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336
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May 25, 2023
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Imaginary RPA root detected
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3
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644
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May 24, 2023
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User defined basis set (gen, $basis)
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1
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304
|
May 24, 2023
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Modeling antiferromagnetic coupling in QChem
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3
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368
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May 23, 2023
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Optimization using gen basis set failing before SCF calculation
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6
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354
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May 22, 2023
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Excited state energy - TDDFT/PCM
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6
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653
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May 18, 2023
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Vertical excitation energies and Noneq PCM
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8
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397
|
May 17, 2023
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Problem with geometry optimization while using constrained DFT
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8
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621
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May 3, 2023
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Scan printing unexpected energies
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3
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321
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May 1, 2023
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The error about the .out file "Error in gen_scfman"
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3
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1043
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April 28, 2023
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How to generate wfn file with ECP
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6
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733
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April 27, 2023
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How to set spin number in CDFT?
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1
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345
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April 24, 2023
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Calculation of Van der Vaals Volume
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1
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295
|
April 24, 2023
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Optimization error
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1
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558
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April 21, 2023
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TDDFT Excitation Energies
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1
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383
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April 18, 2023
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Rigid PES Scan for ground and excited states
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3
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441
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April 7, 2023
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Harmonic frequencies for excited states using EOM-CCSD
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2
|
329
|
March 29, 2023
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Parellel execution of SGM-QLS calculations
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0
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327
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March 28, 2023
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Choosing EOM reference SCF states
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7
|
584
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March 24, 2023
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Symmetry assignment of spin-flip states in EOM
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3
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474
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March 24, 2023
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Solvent optimization using NoneqGrad
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1
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309
|
March 23, 2023
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Using IQmol with Qchem server for education
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1
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311
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March 23, 2023
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DFT analytic frequency calculation with CPCM fails
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3
|
467
|
March 18, 2023
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G-CDS energies for O calculations using SMD
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3
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399
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March 18, 2023
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Fixed atom and PES
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1
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308
|
March 18, 2023
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Mecp point calculation
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0
|
311
|
March 16, 2023
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Locating transition structures using free energy
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1
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355
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March 15, 2023
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Questions regarding libwfa job control
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10
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785
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March 15, 2023
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Help with incremental FCI (iFCI) example
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1
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391
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March 12, 2023
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