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G-Tensor and Hyperfine results not printing
|
|
3
|
979
|
June 21, 2023
|
|
Geometery optimization problem at SF-TDDFT
|
|
1
|
746
|
June 20, 2023
|
|
Qchem fatal error when calculating NMR
|
|
6
|
1079
|
June 20, 2023
|
|
Simulation of emission spectra
|
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5
|
3789
|
June 19, 2023
|
|
How to get vertical excitation energy S0 to S1 using SF-TDDFT?
|
|
5
|
2382
|
June 18, 2023
|
|
Error in NAC calculation "Not enough PEs in MemFok"
|
|
3
|
894
|
June 13, 2023
|
|
Is SOC calculation running in parallel or serial?
|
|
1
|
815
|
June 6, 2023
|
|
FED calculation on RAS-SF
|
|
0
|
735
|
June 4, 2023
|
|
ADC(2) calculation error
|
|
2
|
732
|
June 3, 2023
|
|
SOC calculation on EOM-CCSD
|
|
4
|
1052
|
June 3, 2023
|
|
Spin-flip CI input and EOM-SF irrep
|
|
1
|
959
|
June 3, 2023
|
|
Constraints as relations between values
|
|
1
|
614
|
June 2, 2023
|
|
Raman Spectra Specific orientation
|
|
3
|
1245
|
June 1, 2023
|
|
Error on out-of-memory handler
|
|
5
|
2672
|
May 31, 2023
|
|
Memory usage with DFT opt + Solvation
|
|
16
|
3389
|
May 28, 2023
|
|
RAS_FRAG_SETS Usage
|
|
5
|
1523
|
May 27, 2023
|
|
Webinar 48 by Diptarka Hait: OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking
|
|
0
|
779
|
May 25, 2023
|
|
Imaginary RPA root detected
|
|
3
|
1613
|
May 24, 2023
|
|
User defined basis set (gen, $basis)
|
|
1
|
802
|
May 24, 2023
|
|
Modeling antiferromagnetic coupling in QChem
|
|
3
|
883
|
May 23, 2023
|
|
Optimization using gen basis set failing before SCF calculation
|
|
6
|
876
|
May 22, 2023
|
|
Excited state energy - TDDFT/PCM
|
|
6
|
3161
|
May 18, 2023
|
|
Vertical excitation energies and Noneq PCM
|
|
8
|
969
|
May 17, 2023
|
|
Problem with geometry optimization while using constrained DFT
|
|
8
|
2190
|
May 3, 2023
|
|
Scan printing unexpected energies
|
|
3
|
759
|
May 1, 2023
|
|
The error about the .out file "Error in gen_scfman"
|
|
3
|
2247
|
April 28, 2023
|
|
How to generate wfn file with ECP
|
|
6
|
2896
|
April 27, 2023
|
|
How to set spin number in CDFT?
|
|
1
|
777
|
April 24, 2023
|
|
Calculation of Van der Vaals Volume
|
|
1
|
756
|
April 24, 2023
|
|
Optimization error
|
|
1
|
1126
|
April 21, 2023
|