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How to solve IRC oscillation and obtain IRC figure with mass-weighted coordinates?
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8
|
1384
|
February 14, 2023
|
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CCSD(T) calculations under big sized systems
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2
|
944
|
February 14, 2023
|
|
EOM-CCSD NDO outut
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3
|
923
|
February 13, 2023
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Failed H2O simulation - Beginner
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4
|
722
|
February 11, 2023
|
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How to obtain IRC figure
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3
|
1265
|
February 11, 2023
|
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Failed to read orbitals in a triplet PP calculation
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2
|
723
|
February 10, 2023
|
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Transition state from from reactant and product structures Vfile?
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1
|
994
|
February 7, 2023
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Fixed carbon nanotube and optimize chain water
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3
|
615
|
February 6, 2023
|
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Change in energy in electric field is not what I would expect?
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2
|
842
|
February 4, 2023
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System has a charge
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10
|
807
|
February 3, 2023
|
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Is Nucleus-field progress useful to chemists?
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5
|
800
|
February 1, 2023
|
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ASCI with SYMMETRY
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1
|
549
|
January 30, 2023
|
|
Crash reporter still active?
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|
2
|
531
|
January 30, 2023
|
|
Spin-flip EOM discontinuities
|
|
2
|
809
|
January 19, 2023
|
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Could not open driver file in ReadDriverFromDisk
|
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1
|
727
|
January 18, 2023
|
|
Transition Dipole Moments for SA-SF-DFT
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2
|
998
|
January 17, 2023
|
|
Dummy atom and pes_scan
|
|
5
|
827
|
January 14, 2023
|
|
Stand-alone QM/MM using CHARMM parameters
|
|
3
|
797
|
January 13, 2023
|
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RASCI calcualtion will crash with large active space, is it possible to solve?
|
|
1
|
674
|
January 12, 2023
|
|
What's the meaning of Colinear Bend Constraint
|
|
10
|
1268
|
January 10, 2023
|
|
Frequency calculation not completing
|
|
3
|
1062
|
January 7, 2023
|
|
Seam ponit only
|
|
1
|
824
|
December 29, 2022
|
|
Optimization problem in mecp
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|
1
|
898
|
December 25, 2022
|
|
Negative frequency in excited state TDDFT calculation
|
|
4
|
1207
|
December 22, 2022
|
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Error in dyson orbital calculation of CH3O anion
|
|
1
|
684
|
December 22, 2022
|
|
Mecp at ccsd level
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|
1
|
612
|
December 21, 2022
|
|
How to enhance iteration
|
|
1
|
734
|
December 19, 2022
|
|
Interpretation of NTO's for SF-TD-DFT
|
|
3
|
1158
|
December 17, 2022
|
|
Convergence failure in mecp
|
|
1
|
687
|
December 17, 2022
|
|
Terminate called after throwing an instance of 'std::runtime_error'
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4
|
3329
|
December 13, 2022
|