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How to account for Spin Contamination
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2
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376
|
June 13, 2023
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Error in NAC calculation "Not enough PEs in MemFok"
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3
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391
|
June 13, 2023
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Read Archive file
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2
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368
|
June 6, 2023
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Is SOC calculation running in parallel or serial?
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1
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419
|
June 6, 2023
|
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FED calculation on RAS-SF
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0
|
354
|
June 4, 2023
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ADC(2) calculation error
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2
|
289
|
June 3, 2023
|
|
SOC calculation on EOM-CCSD
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4
|
437
|
June 3, 2023
|
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Spin-flip CI input and EOM-SF irrep
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1
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506
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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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257
|
June 2, 2023
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Raman Spectra Specific orientation
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3
|
390
|
June 1, 2023
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Error on out-of-memory handler
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5
|
864
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May 31, 2023
|
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Memory usage with DFT opt + Solvation
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16
|
517
|
May 28, 2023
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|
RAS_FRAG_SETS Usage
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5
|
967
|
May 27, 2023
|
|
Webinar 48 by Diptarka Hait: OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking
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0
|
337
|
May 25, 2023
|
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Imaginary RPA root detected
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3
|
646
|
May 24, 2023
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User defined basis set (gen, $basis)
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1
|
305
|
May 24, 2023
|
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Modeling antiferromagnetic coupling in QChem
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3
|
369
|
May 23, 2023
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Optimization using gen basis set failing before SCF calculation
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6
|
355
|
May 22, 2023
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Constructing CHARMM input for QM/MM
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3
|
417
|
May 19, 2023
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Excited state energy - TDDFT/PCM
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6
|
654
|
May 18, 2023
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Vertical excitation energies and Noneq PCM
|
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8
|
398
|
May 17, 2023
|
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How to get oscillator strength EOM-CCSD
|
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5
|
629
|
May 4, 2023
|
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Problem with geometry optimization while using constrained DFT
|
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8
|
623
|
May 3, 2023
|
|
Scan printing unexpected energies
|
|
3
|
322
|
May 1, 2023
|
|
The error about the .out file "Error in gen_scfman"
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3
|
1049
|
April 28, 2023
|
|
How to generate wfn file with ECP
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6
|
734
|
April 27, 2023
|
|
How to set spin number in CDFT?
|
|
1
|
346
|
April 24, 2023
|
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Calculation of Van der Vaals Volume
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1
|
296
|
April 24, 2023
|
|
Optimization error
|
|
1
|
559
|
April 21, 2023
|
|
TDDFT Excitation Energies
|
|
1
|
384
|
April 18, 2023
|