|
Dummy atom and pes_scan
|
|
5
|
664
|
January 14, 2023
|
|
Stand-alone QM/MM using CHARMM parameters
|
|
3
|
582
|
January 13, 2023
|
|
RASCI calcualtion will crash with large active space, is it possible to solve?
|
|
1
|
557
|
January 12, 2023
|
|
What's the meaning of Colinear Bend Constraint
|
|
10
|
931
|
January 10, 2023
|
|
Frequency calculation not completing
|
|
3
|
836
|
January 7, 2023
|
|
Seam ponit only
|
|
1
|
667
|
December 29, 2022
|
|
Optimization problem in mecp
|
|
1
|
738
|
December 25, 2022
|
|
Negative frequency in excited state TDDFT calculation
|
|
4
|
949
|
December 22, 2022
|
|
Error in dyson orbital calculation of CH3O anion
|
|
1
|
535
|
December 22, 2022
|
|
Mecp at ccsd level
|
|
1
|
484
|
December 21, 2022
|
|
How to enhance iteration
|
|
1
|
639
|
December 19, 2022
|
|
Interpretation of NTO's for SF-TD-DFT
|
|
3
|
905
|
December 17, 2022
|
|
Convergence failure in mecp
|
|
1
|
534
|
December 17, 2022
|
|
Terminate called after throwing an instance of 'std::runtime_error'
|
|
4
|
2947
|
December 13, 2022
|
|
How to calculate electron transfer between solute and solvent
|
|
3
|
527
|
December 13, 2022
|
|
Calculate freq for mecp structures
|
|
3
|
747
|
December 11, 2022
|
|
Error: Post-HF gradients are not available with implicit solvent models
|
|
1
|
518
|
December 11, 2022
|
|
Anharmonic Partial Hessian Vibrational Analysis
|
|
2
|
636
|
December 6, 2022
|
|
Keyword EXCHANGE is uninitialized in rem vector
|
|
10
|
794
|
December 6, 2022
|
|
Imaginary RPA root
|
|
5
|
1181
|
December 6, 2022
|
|
Symmetry change at frequency calculations
|
|
6
|
854
|
December 6, 2022
|
|
Question about branching plane updating algorithm
|
|
0
|
492
|
December 3, 2022
|
|
Ordering of ASCI coefficients
|
|
0
|
432
|
December 1, 2022
|
|
File name length problem?
|
|
1
|
601
|
November 30, 2022
|
|
NMR calculation for only 1 type of atom
|
|
5
|
737
|
November 30, 2022
|
|
Core dumped in q-chem run
|
|
4
|
1274
|
November 29, 2022
|
|
Problem running Q-Chem: Key 'hf/nossa' is not known
|
|
3
|
565
|
November 28, 2022
|
|
Computational effort for solvent models
|
|
3
|
551
|
November 26, 2022
|
|
Splitting position is out of bounds
|
|
3
|
563
|
November 26, 2022
|
|
The calculation of Biradical with mix of HOMO and LUMO
|
|
1
|
718
|
November 23, 2022
|