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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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1828
|
October 15, 2021
|
|
FSSH Hopping probability between states
|
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5
|
986
|
October 13, 2021
|
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Issues when printing cube files
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2
|
1038
|
October 11, 2021
|
|
TDDFT cis energy converg not met
|
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11
|
2110
|
October 4, 2021
|
|
QM/MM Input Builder
|
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4
|
1400
|
September 29, 2021
|
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Fine and ultrafine grid
|
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1
|
1232
|
September 24, 2021
|
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Fchk format options
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3
|
2198
|
September 24, 2021
|
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Regarding Maximum Overlap Method (MOM)
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|
1
|
875
|
September 17, 2021
|
|
Strange excitation energies from ADC(3)
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0
|
858
|
September 13, 2021
|
|
Parallel execution of ADC(3)
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|
2
|
943
|
September 13, 2021
|
|
Calculating electronic preparation energy using ALMO-EDA
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2
|
886
|
September 9, 2021
|
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Segmetation fault error with state_analysis
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|
3
|
1614
|
September 9, 2021
|
|
Help with CDFT-CI
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4
|
1198
|
September 7, 2021
|
|
EOM-CC-SF natural transition orbitals
|
|
2
|
1526
|
September 7, 2021
|
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Optimization of Palladium complex using CPCM model
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2
|
1040
|
September 6, 2021
|
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Imaginary frequency in CPCM solvent
|
|
19
|
2592
|
August 16, 2021
|
|
Geometry optimisation with constraints
|
|
7
|
2953
|
August 13, 2021
|
|
QCT MD example calculations fail
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2
|
1174
|
August 13, 2021
|
|
M1 transition moments
|
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4
|
1220
|
August 13, 2021
|
|
Adding multipole field in calculations with PCM solvents
|
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1
|
742
|
July 28, 2021
|
|
Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
|
|
4
|
832
|
July 28, 2021
|
|
IQmol Hydrogen Visibility
|
|
2
|
710
|
July 26, 2021
|
|
PES scan with spin change
|
|
2
|
1504
|
July 19, 2021
|
|
Running an interrupted job
|
|
2
|
811
|
July 17, 2021
|
|
Addition of an electric field without point charges
|
|
1
|
1562
|
July 17, 2021
|
|
Printing grid information for DFT jobs
|
|
4
|
1326
|
July 8, 2021
|
|
FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
|
|
5
|
1309
|
July 7, 2021
|
|
Allocating memory in Windows
|
|
4
|
1123
|
July 7, 2021
|
|
Q-Chem fetal error (srVWN)
|
|
4
|
920
|
July 6, 2021
|
|
Print symmetry labels for MOs
|
|
5
|
1043
|
June 30, 2021
|