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General questions regarding EOM-CCSD calculations
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2
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1077
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October 18, 2021
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FNO Approach for the Non Hartree-Fock Orbital
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2
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753
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October 17, 2021
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Cartesian Hessian on HESS file Incompatible with Current System
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7
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1017
|
October 15, 2021
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Ways to deal with non convergence in optimizing the structure and get the maximum optimization cycle
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2
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1609
|
October 15, 2021
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FSSH Hopping probability between states
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5
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890
|
October 13, 2021
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Issues when printing cube files
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2
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931
|
October 11, 2021
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TDDFT cis energy converg not met
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11
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1741
|
October 4, 2021
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QM/MM Input Builder
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4
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1266
|
September 29, 2021
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Fine and ultrafine grid
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1
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1094
|
September 24, 2021
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Fchk format options
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3
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1955
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September 24, 2021
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Regarding Maximum Overlap Method (MOM)
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1
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791
|
September 17, 2021
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Strange excitation energies from ADC(3)
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0
|
759
|
September 13, 2021
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Parallel execution of ADC(3)
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2
|
878
|
September 13, 2021
|
|
Calculating electronic preparation energy using ALMO-EDA
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2
|
813
|
September 9, 2021
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Segmetation fault error with state_analysis
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3
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1527
|
September 9, 2021
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Help with CDFT-CI
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4
|
1079
|
September 7, 2021
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EOM-CC-SF natural transition orbitals
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2
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1400
|
September 7, 2021
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Optimization of Palladium complex using CPCM model
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2
|
914
|
September 6, 2021
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Imaginary frequency in CPCM solvent
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19
|
2128
|
August 16, 2021
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Geometry optimisation with constraints
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7
|
2686
|
August 13, 2021
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QCT MD example calculations fail
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2
|
1091
|
August 13, 2021
|
|
M1 transition moments
|
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4
|
1037
|
August 13, 2021
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Adding multipole field in calculations with PCM solvents
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1
|
641
|
July 28, 2021
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Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
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4
|
776
|
July 28, 2021
|
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IQmol Hydrogen Visibility
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2
|
623
|
July 26, 2021
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PES scan with spin change
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2
|
1293
|
July 19, 2021
|
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Running an interrupted job
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2
|
749
|
July 17, 2021
|
|
Addition of an electric field without point charges
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|
1
|
1417
|
July 17, 2021
|
|
Printing grid information for DFT jobs
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|
4
|
1194
|
July 8, 2021
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FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
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5
|
1191
|
July 7, 2021
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