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Relaxed PES for Excited States
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3
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55
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August 26, 2022
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Geometry Optimization using constrained DFT or CDFT-CI?
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3
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75
|
August 26, 2022
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Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem by Thomas Jagau
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0
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54
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August 25, 2022
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GPU support for solvent models?
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5
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77
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August 23, 2022
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EOM-CCSD NDO outut
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1
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107
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August 21, 2022
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How to find resonance width in an output file?
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2
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98
|
August 21, 2022
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Geometry optimization with constrained DFT
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14
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782
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August 20, 2022
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BASIS2 Job does not use gpus
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5
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57
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August 19, 2022
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Feature Request
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0
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54
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August 18, 2022
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Problem with MECP for the ground states
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5
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73
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August 18, 2022
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CC calculations diverge on small systems
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5
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92
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August 17, 2022
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Large number of imaginary frequencies in excited state geometry
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6
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66
|
August 17, 2022
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NBO executable for QChem
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5
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87
|
August 10, 2022
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Wavefunction overlap matrix
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0
|
69
|
August 10, 2022
|
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Availability of methods
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1
|
68
|
August 9, 2022
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Time-consuming frequency calculations with Q-chem
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6
|
99
|
August 9, 2022
|
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Force_field_params section
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1
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67
|
August 6, 2022
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X2C @ DFT @ EPR-RG-Tensor
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3
|
88
|
August 1, 2022
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Print molden file each MD step
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3
|
98
|
July 26, 2022
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A definition file with pebitde
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3
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61
|
July 19, 2022
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CAS-SCF: state-averaged and state selection
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5
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116
|
July 18, 2022
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State-Average CASSCF
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2
|
207
|
July 15, 2022
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Rem variable generated by Q-Chem/CHARMM interface unrecognized by Q-Chem
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4
|
292
|
July 13, 2022
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Running to find Minimum Energy
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2
|
87
|
July 11, 2022
|
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Electron Density of State
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4
|
121
|
July 6, 2022
|
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Trying to evaluate performance of SOC calculations in TD-DFT methods
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2
|
210
|
June 29, 2022
|
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CVS_IP_ALPHA/BETA keyword seems missing
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3
|
99
|
June 22, 2022
|
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Calculation aborted on Linux machine
|
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2
|
109
|
June 21, 2022
|
|
TD-DFT and OpenMP
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7
|
391
|
June 19, 2022
|
|
Combine Spin-Flip TDDFT with Surface-Hopping
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1
|
139
|
June 15, 2022
|