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Geometery optimization problem at SF-TDDFT
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1
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703
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June 20, 2023
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Qchem fatal error when calculating NMR
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6
|
1027
|
June 20, 2023
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Simulation of emission spectra
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5
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3312
|
June 19, 2023
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How to get vertical excitation energy S0 to S1 using SF-TDDFT?
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5
|
2056
|
June 18, 2023
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Visualizing output containing ghost atoms
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5
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1192
|
June 13, 2023
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How to account for Spin Contamination
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2
|
1308
|
June 13, 2023
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Error in NAC calculation "Not enough PEs in MemFok"
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3
|
860
|
June 13, 2023
|
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Read Archive file
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2
|
926
|
June 6, 2023
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Is SOC calculation running in parallel or serial?
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1
|
791
|
June 6, 2023
|
|
FED calculation on RAS-SF
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0
|
700
|
June 4, 2023
|
|
ADC(2) calculation error
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2
|
708
|
June 3, 2023
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SOC calculation on EOM-CCSD
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4
|
966
|
June 3, 2023
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Spin-flip CI input and EOM-SF irrep
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1
|
924
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June 3, 2023
|
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Constraints as relations between values
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1
|
586
|
June 2, 2023
|
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Raman Spectra Specific orientation
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3
|
1175
|
June 1, 2023
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Error on out-of-memory handler
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5
|
2445
|
May 31, 2023
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Memory usage with DFT opt + Solvation
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16
|
2335
|
May 28, 2023
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RAS_FRAG_SETS Usage
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5
|
1488
|
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
|
747
|
May 25, 2023
|
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Imaginary RPA root detected
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3
|
1461
|
May 24, 2023
|
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User defined basis set (gen, $basis)
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1
|
768
|
May 24, 2023
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Modeling antiferromagnetic coupling in QChem
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3
|
846
|
May 23, 2023
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Optimization using gen basis set failing before SCF calculation
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6
|
823
|
May 22, 2023
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Constructing CHARMM input for QM/MM
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3
|
1034
|
May 19, 2023
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Excited state energy - TDDFT/PCM
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6
|
2720
|
May 18, 2023
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Vertical excitation energies and Noneq PCM
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8
|
929
|
May 17, 2023
|
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How to get oscillator strength EOM-CCSD
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5
|
1536
|
May 4, 2023
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Problem with geometry optimization while using constrained DFT
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8
|
2112
|
May 3, 2023
|
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Scan printing unexpected energies
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3
|
714
|
May 1, 2023
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The error about the .out file "Error in gen_scfman"
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3
|
2198
|
April 28, 2023
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