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Read Archive file
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2
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1061
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June 6, 2023
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Is SOC calculation running in parallel or serial?
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1
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899
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June 6, 2023
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FED calculation on RAS-SF
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0
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813
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June 4, 2023
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ADC(2) calculation error
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2
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814
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June 3, 2023
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SOC calculation on EOM-CCSD
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4
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1184
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June 3, 2023
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Spin-flip CI input and EOM-SF irrep
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1
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1050
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June 3, 2023
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Constraints as relations between values
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1
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699
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June 2, 2023
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Raman Spectra Specific orientation
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3
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1370
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June 1, 2023
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Error on out-of-memory handler
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5
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2915
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May 31, 2023
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Memory usage with DFT opt + Solvation
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16
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3651
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May 28, 2023
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RAS_FRAG_SETS Usage
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5
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1651
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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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848
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May 25, 2023
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Imaginary RPA root detected
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3
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1743
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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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892
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May 24, 2023
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Modeling antiferromagnetic coupling in QChem
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3
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989
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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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1009
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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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1168
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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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3520
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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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1126
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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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1802
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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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2371
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May 3, 2023
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Scan printing unexpected energies
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3
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852
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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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2416
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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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3143
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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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883
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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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844
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April 24, 2023
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Optimization error
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1
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1249
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April 21, 2023
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TDDFT Excitation Energies
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1
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1083
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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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1183
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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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872
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March 29, 2023
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