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Welcome to Q-Chem Talk
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1
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769
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July 1, 2020
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Failed H2O simulation - Beginner
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2
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22
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February 8, 2023
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How to obtain IRC figure
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1
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18
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February 7, 2023
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Transition state from from reactant and product structures Vfile?
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1
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12
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February 7, 2023
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Fixed carbon nanotube and optimize chain water
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3
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30
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February 6, 2023
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Change in energy in electric field is not what I would expect?
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2
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37
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February 4, 2023
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System has a charge
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10
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96
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February 3, 2023
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Is Nucleus-field progress useful to chemists?
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5
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99
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February 1, 2023
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Choosing EOM reference SCF states
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2
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47
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January 31, 2023
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ASCI with SYMMETRY
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1
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40
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January 30, 2023
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Asci / active size
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1
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45
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January 30, 2023
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Crash reporter still active?
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2
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39
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January 30, 2023
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Symmetry assignment of spin-flip states in EOM
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0
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43
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January 19, 2023
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Spin-flip EOM discontinuities
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2
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61
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January 19, 2023
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Could not open driver file in ReadDriverFromDisk
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1
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41
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January 18, 2023
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Transition Dipole Moments for SA-SF-DFT
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2
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63
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January 17, 2023
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Dummy atom and pes_scan
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5
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61
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January 14, 2023
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Stand-alone QM/MM using CHARMM parameters
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3
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47
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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
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40
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January 12, 2023
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What's the meaning of Colinear Bend Constraint
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10
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72
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January 10, 2023
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Frequency calculation not completing
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3
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78
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January 7, 2023
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Seam ponit only
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1
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55
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December 29, 2022
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Optimization problem in mecp
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1
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58
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December 25, 2022
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Plotting electrostatic potentials
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5
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69
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December 23, 2022
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Negative frequency in excited state TDDFT calculation
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4
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64
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December 22, 2022
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Error in dyson orbital calculation of CH3O anion
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1
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40
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December 22, 2022
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Mecp at ccsd level
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1
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57
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December 21, 2022
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How to enhance iteration
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1
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61
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December 19, 2022
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Failed to read orbitals in a triplet PP calculation
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0
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75
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December 18, 2022
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Interpretation of NTO's for SF-TD-DFT
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3
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72
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December 17, 2022
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