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Transition state from from reactant and product structures Vfile?
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1
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1187
|
February 7, 2023
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Fixed carbon nanotube and optimize chain water
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3
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785
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February 6, 2023
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Change in energy in electric field is not what I would expect?
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2
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1080
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February 4, 2023
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System has a charge
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10
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1142
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February 3, 2023
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Is Nucleus-field progress useful to chemists?
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5
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1053
|
February 1, 2023
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ASCI with SYMMETRY
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1
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698
|
January 30, 2023
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Crash reporter still active?
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2
|
712
|
January 30, 2023
|
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Spin-flip EOM discontinuities
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2
|
1047
|
January 19, 2023
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Could not open driver file in ReadDriverFromDisk
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1
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885
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January 18, 2023
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Transition Dipole Moments for SA-SF-DFT
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2
|
1187
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January 17, 2023
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Dummy atom and pes_scan
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5
|
1094
|
January 14, 2023
|
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Stand-alone QM/MM using CHARMM parameters
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3
|
1018
|
January 13, 2023
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|
RASCI calcualtion will crash with large active space, is it possible to solve?
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1
|
824
|
January 12, 2023
|
|
What's the meaning of Colinear Bend Constraint
|
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10
|
1684
|
January 10, 2023
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Frequency calculation not completing
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3
|
1314
|
January 7, 2023
|
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Seam ponit only
|
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1
|
989
|
December 29, 2022
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Optimization problem in mecp
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1
|
1064
|
December 25, 2022
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Negative frequency in excited state TDDFT calculation
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4
|
1739
|
December 22, 2022
|
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Error in dyson orbital calculation of CH3O anion
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1
|
838
|
December 22, 2022
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Mecp at ccsd level
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1
|
763
|
December 21, 2022
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How to enhance iteration
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1
|
884
|
December 19, 2022
|
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Interpretation of NTO's for SF-TD-DFT
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3
|
1427
|
December 17, 2022
|
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Convergence failure in mecp
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1
|
857
|
December 17, 2022
|
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Terminate called after throwing an instance of 'std::runtime_error'
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4
|
3617
|
December 13, 2022
|
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How to calculate electron transfer between solute and solvent
|
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3
|
898
|
December 13, 2022
|
|
Calculate freq for mecp structures
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|
3
|
1142
|
December 11, 2022
|
|
Error: Post-HF gradients are not available with implicit solvent models
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1
|
821
|
December 11, 2022
|
|
Anharmonic Partial Hessian Vibrational Analysis
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2
|
979
|
December 6, 2022
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Keyword EXCHANGE is uninitialized in rem vector
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10
|
1481
|
December 6, 2022
|
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Imaginary RPA root
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5
|
1744
|
December 6, 2022
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