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GPU support for solvent models?
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5
|
564
|
August 23, 2022
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How to find resonance width in an output file?
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2
|
533
|
August 21, 2022
|
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Geometry optimization with constrained DFT
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14
|
2715
|
August 20, 2022
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BASIS2 Job does not use gpus
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5
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431
|
August 19, 2022
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Feature Request
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0
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358
|
August 18, 2022
|
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Problem with MECP for the ground states
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5
|
900
|
August 18, 2022
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CC calculations diverge on small systems
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5
|
829
|
August 17, 2022
|
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Large number of imaginary frequencies in excited state geometry
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6
|
913
|
August 17, 2022
|
|
NBO executable for QChem
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5
|
632
|
August 10, 2022
|
|
Wavefunction overlap matrix
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0
|
650
|
August 10, 2022
|
|
Availability of methods
|
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1
|
544
|
August 9, 2022
|
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Time-consuming frequency calculations with Q-chem
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6
|
866
|
August 9, 2022
|
|
Force_field_params section
|
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1
|
734
|
August 6, 2022
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X2C @ DFT @ EPR-RG-Tensor
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3
|
803
|
August 1, 2022
|
|
Print molden file each MD step
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3
|
668
|
July 26, 2022
|
|
A definition file with pebitde
|
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3
|
419
|
July 19, 2022
|
|
CAS-SCF: state-averaged and state selection
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5
|
1166
|
July 18, 2022
|
|
State-Average CASSCF
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2
|
1340
|
July 15, 2022
|
|
Rem variable generated by Q-Chem/CHARMM interface unrecognized by Q-Chem
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4
|
711
|
July 13, 2022
|
|
Running to find Minimum Energy
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2
|
540
|
July 11, 2022
|
|
Electron Density of State
|
|
4
|
639
|
July 6, 2022
|
|
CVS_IP_ALPHA/BETA keyword seems missing
|
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3
|
606
|
June 22, 2022
|
|
Calculation aborted on Linux machine
|
|
2
|
596
|
June 21, 2022
|
|
TD-DFT and OpenMP
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|
7
|
1329
|
June 19, 2022
|
|
Combine Spin-Flip TDDFT with Surface-Hopping
|
|
1
|
592
|
June 15, 2022
|
|
SF-TDDFT optimization job
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6
|
1141
|
June 15, 2022
|
|
AFSSH-NAMD calculation between ground state and S1 - Bad Overlap
|
|
8
|
1041
|
June 8, 2022
|
|
Visualize forces from JOBTYPE = FORCE Calculation?
|
|
2
|
631
|
June 6, 2022
|
|
PCM in EOM-CCSD calculations: what does it do?
|
|
5
|
716
|
June 6, 2022
|
|
NMR calculation crashes with finer basis set
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|
4
|
857
|
June 3, 2022
|