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Geometery optimization problem at SF-TDDFT
|
|
1
|
700
|
June 20, 2023
|
|
Qchem fatal error when calculating NMR
|
|
6
|
1023
|
June 20, 2023
|
|
Simulation of emission spectra
|
|
5
|
3297
|
June 19, 2023
|
|
How to get vertical excitation energy S0 to S1 using SF-TDDFT?
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5
|
2047
|
June 18, 2023
|
|
Visualizing output containing ghost atoms
|
|
5
|
1188
|
June 13, 2023
|
|
How to account for Spin Contamination
|
|
2
|
1306
|
June 13, 2023
|
|
Error in NAC calculation "Not enough PEs in MemFok"
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|
3
|
860
|
June 13, 2023
|
|
Read Archive file
|
|
2
|
923
|
June 6, 2023
|
|
Is SOC calculation running in parallel or serial?
|
|
1
|
790
|
June 6, 2023
|
|
FED calculation on RAS-SF
|
|
0
|
699
|
June 4, 2023
|
|
ADC(2) calculation error
|
|
2
|
705
|
June 3, 2023
|
|
SOC calculation on EOM-CCSD
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|
4
|
965
|
June 3, 2023
|
|
Spin-flip CI input and EOM-SF irrep
|
|
1
|
923
|
June 3, 2023
|
|
Constraints as relations between values
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|
1
|
585
|
June 2, 2023
|
|
Raman Spectra Specific orientation
|
|
3
|
1170
|
June 1, 2023
|
|
Error on out-of-memory handler
|
|
5
|
2430
|
May 31, 2023
|
|
Memory usage with DFT opt + Solvation
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|
16
|
2323
|
May 28, 2023
|
|
RAS_FRAG_SETS Usage
|
|
5
|
1487
|
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
|
745
|
May 25, 2023
|
|
Imaginary RPA root detected
|
|
3
|
1460
|
May 24, 2023
|
|
User defined basis set (gen, $basis)
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|
1
|
766
|
May 24, 2023
|
|
Modeling antiferromagnetic coupling in QChem
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|
3
|
841
|
May 23, 2023
|
|
Optimization using gen basis set failing before SCF calculation
|
|
6
|
819
|
May 22, 2023
|
|
Constructing CHARMM input for QM/MM
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|
3
|
1031
|
May 19, 2023
|
|
Excited state energy - TDDFT/PCM
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|
6
|
2697
|
May 18, 2023
|
|
Vertical excitation energies and Noneq PCM
|
|
8
|
928
|
May 17, 2023
|
|
How to get oscillator strength EOM-CCSD
|
|
5
|
1530
|
May 4, 2023
|
|
Problem with geometry optimization while using constrained DFT
|
|
8
|
2105
|
May 3, 2023
|
|
Scan printing unexpected energies
|
|
3
|
713
|
May 1, 2023
|
|
The error about the .out file "Error in gen_scfman"
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|
3
|
2193
|
April 28, 2023
|