|
Possible error in the manual
|
|
3
|
539
|
February 16, 2023
|
|
How to solve IRC oscillation and obtain IRC figure with mass-weighted coordinates?
|
|
8
|
1385
|
February 14, 2023
|
|
CCSD(T) calculations under big sized systems
|
|
2
|
945
|
February 14, 2023
|
|
EOM-CCSD NDO outut
|
|
3
|
924
|
February 13, 2023
|
|
Failed H2O simulation - Beginner
|
|
4
|
722
|
February 11, 2023
|
|
How to obtain IRC figure
|
|
3
|
1269
|
February 11, 2023
|
|
Failed to read orbitals in a triplet PP calculation
|
|
2
|
724
|
February 10, 2023
|
|
Transition state from from reactant and product structures Vfile?
|
|
1
|
994
|
February 7, 2023
|
|
Fixed carbon nanotube and optimize chain water
|
|
3
|
616
|
February 6, 2023
|
|
Change in energy in electric field is not what I would expect?
|
|
2
|
843
|
February 4, 2023
|
|
System has a charge
|
|
10
|
808
|
February 3, 2023
|
|
Is Nucleus-field progress useful to chemists?
|
|
5
|
801
|
February 1, 2023
|
|
ASCI with SYMMETRY
|
|
1
|
552
|
January 30, 2023
|
|
Crash reporter still active?
|
|
2
|
534
|
January 30, 2023
|
|
Spin-flip EOM discontinuities
|
|
2
|
810
|
January 19, 2023
|
|
Could not open driver file in ReadDriverFromDisk
|
|
1
|
729
|
January 18, 2023
|
|
Transition Dipole Moments for SA-SF-DFT
|
|
2
|
1001
|
January 17, 2023
|
|
Dummy atom and pes_scan
|
|
5
|
828
|
January 14, 2023
|
|
Stand-alone QM/MM using CHARMM parameters
|
|
3
|
798
|
January 13, 2023
|
|
RASCI calcualtion will crash with large active space, is it possible to solve?
|
|
1
|
676
|
January 12, 2023
|
|
What's the meaning of Colinear Bend Constraint
|
|
10
|
1272
|
January 10, 2023
|
|
Frequency calculation not completing
|
|
3
|
1067
|
January 7, 2023
|
|
Seam ponit only
|
|
1
|
826
|
December 29, 2022
|
|
Optimization problem in mecp
|
|
1
|
902
|
December 25, 2022
|
|
Negative frequency in excited state TDDFT calculation
|
|
4
|
1208
|
December 22, 2022
|
|
Error in dyson orbital calculation of CH3O anion
|
|
1
|
684
|
December 22, 2022
|
|
Mecp at ccsd level
|
|
1
|
613
|
December 21, 2022
|
|
How to enhance iteration
|
|
1
|
736
|
December 19, 2022
|
|
Interpretation of NTO's for SF-TD-DFT
|
|
3
|
1158
|
December 17, 2022
|
|
Convergence failure in mecp
|
|
1
|
688
|
December 17, 2022
|