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Modeling antiferromagnetic coupling in QChem
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3
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491
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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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470
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May 22, 2023
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Constructing CHARMM input for QM/MM
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3
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728
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May 19, 2023
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Excited state energy - TDDFT/PCM
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6
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1119
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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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493
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May 17, 2023
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How to get oscillator strength EOM-CCSD
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5
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842
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May 4, 2023
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Problem with geometry optimization while using constrained DFT
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8
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968
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May 3, 2023
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Scan printing unexpected energies
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3
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421
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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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1457
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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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1156
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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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512
|
April 24, 2023
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Calculation of Van der Vaals Volume
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1
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415
|
April 24, 2023
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Optimization error
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1
|
709
|
April 21, 2023
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TDDFT Excitation Energies
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1
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537
|
April 18, 2023
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Rigid PES Scan for ground and excited states
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3
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665
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April 7, 2023
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Harmonic frequencies for excited states using EOM-CCSD
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2
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432
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March 29, 2023
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Parellel execution of SGM-QLS calculations
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0
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493
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March 28, 2023
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Choosing EOM reference SCF states
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7
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763
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March 24, 2023
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Symmetry assignment of spin-flip states in EOM
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3
|
622
|
March 24, 2023
|
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Solvent optimization using NoneqGrad
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1
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414
|
March 23, 2023
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Using IQmol with Qchem server for education
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1
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399
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March 23, 2023
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Irc set? rpath?
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1
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537
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March 20, 2023
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DFT analytic frequency calculation with CPCM fails
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3
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633
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March 18, 2023
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G-CDS energies for O calculations using SMD
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3
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565
|
March 18, 2023
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Best way to copy opt geomety to other job
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1
|
560
|
March 18, 2023
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Fixed atom and PES
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1
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415
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March 18, 2023
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Mecp point calculation
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0
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379
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March 16, 2023
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Locating transition structures using free energy
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1
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451
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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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968
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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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508
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March 12, 2023
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