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Geometry Optimization using constrained DFT or CDFT-CI?
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3
|
1180
|
August 26, 2022
|
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GPU support for solvent models?
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5
|
902
|
August 23, 2022
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How to find resonance width in an output file?
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2
|
753
|
August 21, 2022
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Geometry optimization with constrained DFT
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14
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4796
|
August 20, 2022
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BASIS2 Job does not use gpus
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5
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696
|
August 19, 2022
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Feature Request
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0
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568
|
August 18, 2022
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Problem with MECP for the ground states
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5
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1482
|
August 18, 2022
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CC calculations diverge on small systems
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5
|
1830
|
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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1536
|
August 17, 2022
|
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NBO executable for QChem
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5
|
1041
|
August 10, 2022
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Wavefunction overlap matrix
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0
|
1005
|
August 10, 2022
|
|
Availability of methods
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1
|
834
|
August 9, 2022
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Time-consuming frequency calculations with Q-chem
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6
|
1456
|
August 9, 2022
|
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Force_field_params section
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1
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1080
|
August 6, 2022
|
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X2C @ DFT @ EPR-RG-Tensor
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3
|
1349
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August 1, 2022
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Print molden file each MD step
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3
|
1054
|
July 26, 2022
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A definition file with pebitde
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3
|
683
|
July 19, 2022
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CAS-SCF: state-averaged and state selection
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5
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1996
|
July 18, 2022
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State-Average CASSCF
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2
|
2318
|
July 15, 2022
|
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Rem variable generated by Q-Chem/CHARMM interface unrecognized by Q-Chem
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4
|
1038
|
July 13, 2022
|
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Running to find Minimum Energy
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2
|
779
|
July 11, 2022
|
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Electron Density of State
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4
|
933
|
July 6, 2022
|
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CVS_IP_ALPHA/BETA keyword seems missing
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3
|
838
|
June 22, 2022
|
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Calculation aborted on Linux machine
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2
|
852
|
June 21, 2022
|
|
TD-DFT and OpenMP
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7
|
1805
|
June 19, 2022
|
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Combine Spin-Flip TDDFT with Surface-Hopping
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1
|
981
|
June 15, 2022
|
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SF-TDDFT optimization job
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|
6
|
1811
|
June 15, 2022
|
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AFSSH-NAMD calculation between ground state and S1 - Bad Overlap
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|
8
|
1595
|
June 8, 2022
|
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Visualize forces from JOBTYPE = FORCE Calculation?
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2
|
946
|
June 6, 2022
|
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PCM in EOM-CCSD calculations: what does it do?
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5
|
1164
|
June 6, 2022
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