|
How to solve IRC oscillation and obtain IRC figure with mass-weighted coordinates?
|
|
8
|
1868
|
February 14, 2023
|
|
CCSD(T) calculations under big sized systems
|
|
2
|
1238
|
February 14, 2023
|
|
EOM-CCSD NDO outut
|
|
3
|
1291
|
February 13, 2023
|
|
Failed H2O simulation - Beginner
|
|
4
|
1025
|
February 11, 2023
|
|
How to obtain IRC figure
|
|
3
|
1684
|
February 11, 2023
|
|
Failed to read orbitals in a triplet PP calculation
|
|
2
|
941
|
February 10, 2023
|
|
Transition state from from reactant and product structures Vfile?
|
|
1
|
1243
|
February 7, 2023
|
|
Fixed carbon nanotube and optimize chain water
|
|
3
|
840
|
February 6, 2023
|
|
Change in energy in electric field is not what I would expect?
|
|
2
|
1148
|
February 4, 2023
|
|
System has a charge
|
|
10
|
1210
|
February 3, 2023
|
|
Is Nucleus-field progress useful to chemists?
|
|
5
|
1105
|
February 1, 2023
|
|
ASCI with SYMMETRY
|
|
1
|
747
|
January 30, 2023
|
|
Crash reporter still active?
|
|
2
|
769
|
January 30, 2023
|
|
Spin-flip EOM discontinuities
|
|
2
|
1109
|
January 19, 2023
|
|
Could not open driver file in ReadDriverFromDisk
|
|
1
|
929
|
January 18, 2023
|
|
Transition Dipole Moments for SA-SF-DFT
|
|
2
|
1234
|
January 17, 2023
|
|
Dummy atom and pes_scan
|
|
5
|
1153
|
January 14, 2023
|
|
Stand-alone QM/MM using CHARMM parameters
|
|
3
|
1070
|
January 13, 2023
|
|
RASCI calcualtion will crash with large active space, is it possible to solve?
|
|
1
|
858
|
January 12, 2023
|
|
What's the meaning of Colinear Bend Constraint
|
|
10
|
1794
|
January 10, 2023
|
|
Frequency calculation not completing
|
|
3
|
1372
|
January 7, 2023
|
|
Seam ponit only
|
|
1
|
1042
|
December 29, 2022
|
|
Optimization problem in mecp
|
|
1
|
1106
|
December 25, 2022
|
|
Negative frequency in excited state TDDFT calculation
|
|
4
|
1835
|
December 22, 2022
|
|
Error in dyson orbital calculation of CH3O anion
|
|
1
|
882
|
December 22, 2022
|
|
Mecp at ccsd level
|
|
1
|
801
|
December 21, 2022
|
|
How to enhance iteration
|
|
1
|
918
|
December 19, 2022
|
|
Interpretation of NTO's for SF-TD-DFT
|
|
3
|
1506
|
December 17, 2022
|
|
Convergence failure in mecp
|
|
1
|
903
|
December 17, 2022
|
|
Terminate called after throwing an instance of 'std::runtime_error'
|
|
4
|
3687
|
December 13, 2022
|