|
Change in energy in electric field is not what I would expect?
|
|
2
|
738
|
February 4, 2023
|
|
System has a charge
|
|
10
|
688
|
February 3, 2023
|
|
Is Nucleus-field progress useful to chemists?
|
|
5
|
700
|
February 1, 2023
|
|
ASCI with SYMMETRY
|
|
1
|
449
|
January 30, 2023
|
|
Crash reporter still active?
|
|
2
|
459
|
January 30, 2023
|
|
Spin-flip EOM discontinuities
|
|
2
|
705
|
January 19, 2023
|
|
Could not open driver file in ReadDriverFromDisk
|
|
1
|
650
|
January 18, 2023
|
|
Dummy atom and pes_scan
|
|
5
|
757
|
January 14, 2023
|
|
Stand-alone QM/MM using CHARMM parameters
|
|
3
|
679
|
January 13, 2023
|
|
RASCI calcualtion will crash with large active space, is it possible to solve?
|
|
1
|
606
|
January 12, 2023
|
|
What's the meaning of Colinear Bend Constraint
|
|
10
|
1093
|
January 10, 2023
|
|
Frequency calculation not completing
|
|
3
|
952
|
January 7, 2023
|
|
Seam ponit only
|
|
1
|
746
|
December 29, 2022
|
|
Optimization problem in mecp
|
|
1
|
799
|
December 25, 2022
|
|
Negative frequency in excited state TDDFT calculation
|
|
4
|
1055
|
December 22, 2022
|
|
Error in dyson orbital calculation of CH3O anion
|
|
1
|
595
|
December 22, 2022
|
|
Mecp at ccsd level
|
|
1
|
533
|
December 21, 2022
|
|
How to enhance iteration
|
|
1
|
681
|
December 19, 2022
|
|
Interpretation of NTO's for SF-TD-DFT
|
|
3
|
1026
|
December 17, 2022
|
|
Convergence failure in mecp
|
|
1
|
605
|
December 17, 2022
|
|
Terminate called after throwing an instance of 'std::runtime_error'
|
|
4
|
3156
|
December 13, 2022
|
|
How to calculate electron transfer between solute and solvent
|
|
3
|
576
|
December 13, 2022
|
|
Calculate freq for mecp structures
|
|
3
|
817
|
December 11, 2022
|
|
Error: Post-HF gradients are not available with implicit solvent models
|
|
1
|
578
|
December 11, 2022
|
|
Anharmonic Partial Hessian Vibrational Analysis
|
|
2
|
695
|
December 6, 2022
|
|
Keyword EXCHANGE is uninitialized in rem vector
|
|
10
|
892
|
December 6, 2022
|
|
Imaginary RPA root
|
|
5
|
1275
|
December 6, 2022
|
|
Symmetry change at frequency calculations
|
|
6
|
1027
|
December 6, 2022
|
|
Question about branching plane updating algorithm
|
|
0
|
538
|
December 3, 2022
|
|
Ordering of ASCI coefficients
|
|
0
|
481
|
December 1, 2022
|