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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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550
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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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564
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August 23, 2022
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How to find resonance width in an output file?
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2
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533
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August 21, 2022
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Geometry optimization with constrained DFT
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14
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2716
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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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432
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August 19, 2022
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Feature Request
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0
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358
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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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901
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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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829
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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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913
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August 17, 2022
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NBO executable for QChem
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5
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633
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August 10, 2022
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Wavefunction overlap matrix
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0
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650
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August 10, 2022
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Availability of methods
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1
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544
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August 9, 2022
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Time-consuming frequency calculations with Q-chem
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6
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866
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August 9, 2022
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Force_field_params section
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1
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734
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August 6, 2022
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X2C @ DFT @ EPR-RG-Tensor
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3
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803
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August 1, 2022
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Print molden file each MD step
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3
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668
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July 26, 2022
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A definition file with pebitde
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3
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419
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July 19, 2022
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CAS-SCF: state-averaged and state selection
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5
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1166
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July 18, 2022
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State-Average CASSCF
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2
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1340
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July 15, 2022
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Rem variable generated by Q-Chem/CHARMM interface unrecognized by Q-Chem
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4
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712
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July 13, 2022
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Running to find Minimum Energy
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2
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541
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July 11, 2022
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Electron Density of State
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4
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640
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July 6, 2022
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CVS_IP_ALPHA/BETA keyword seems missing
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3
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607
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June 22, 2022
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Calculation aborted on Linux machine
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2
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597
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June 21, 2022
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TD-DFT and OpenMP
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7
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1331
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June 19, 2022
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Combine Spin-Flip TDDFT with Surface-Hopping
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1
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592
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June 15, 2022
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SF-TDDFT optimization job
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6
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1141
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June 15, 2022
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AFSSH-NAMD calculation between ground state and S1 - Bad Overlap
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8
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1041
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June 8, 2022
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Visualize forces from JOBTYPE = FORCE Calculation?
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2
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631
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June 6, 2022
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PCM in EOM-CCSD calculations: what does it do?
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5
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716
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June 6, 2022
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