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Stand-alone QM/MM using CHARMM parameters
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3
|
1073
|
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
|
860
|
January 12, 2023
|
|
What's the meaning of Colinear Bend Constraint
|
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10
|
1802
|
January 10, 2023
|
|
Frequency calculation not completing
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3
|
1374
|
January 7, 2023
|
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Seam ponit only
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1
|
1045
|
December 29, 2022
|
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Optimization problem in mecp
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1
|
1108
|
December 25, 2022
|
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Negative frequency in excited state TDDFT calculation
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4
|
1838
|
December 22, 2022
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Error in dyson orbital calculation of CH3O anion
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1
|
885
|
December 22, 2022
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Mecp at ccsd level
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1
|
806
|
December 21, 2022
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How to enhance iteration
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1
|
921
|
December 19, 2022
|
|
Interpretation of NTO's for SF-TD-DFT
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3
|
1510
|
December 17, 2022
|
|
Convergence failure in mecp
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|
1
|
907
|
December 17, 2022
|
|
Terminate called after throwing an instance of 'std::runtime_error'
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4
|
3693
|
December 13, 2022
|
|
How to calculate electron transfer between solute and solvent
|
|
3
|
945
|
December 13, 2022
|
|
Calculate freq for mecp structures
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|
3
|
1196
|
December 11, 2022
|
|
Error: Post-HF gradients are not available with implicit solvent models
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|
1
|
866
|
December 11, 2022
|
|
Anharmonic Partial Hessian Vibrational Analysis
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2
|
1035
|
December 6, 2022
|
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Keyword EXCHANGE is uninitialized in rem vector
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|
10
|
1579
|
December 6, 2022
|
|
Imaginary RPA root
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|
5
|
1816
|
December 6, 2022
|
|
Symmetry change at frequency calculations
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|
6
|
1682
|
December 6, 2022
|
|
Question about branching plane updating algorithm
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|
0
|
798
|
December 3, 2022
|
|
Ordering of ASCI coefficients
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|
0
|
728
|
December 1, 2022
|
|
File name length problem?
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|
1
|
1050
|
November 30, 2022
|
|
NMR calculation for only 1 type of atom
|
|
5
|
1137
|
November 30, 2022
|
|
Core dumped in q-chem run
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|
4
|
2077
|
November 29, 2022
|
|
Problem running Q-Chem: Key 'hf/nossa' is not known
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|
3
|
965
|
November 28, 2022
|
|
Computational effort for solvent models
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|
3
|
919
|
November 26, 2022
|
|
Splitting position is out of bounds
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|
3
|
867
|
November 26, 2022
|
|
The calculation of Biradical with mix of HOMO and LUMO
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1
|
1195
|
November 23, 2022
|
|
CMIRS / ISOSVP unexpected behavior
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|
6
|
1529
|
November 22, 2022
|