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Geometry optimization with constrained DFT
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14 2412 August 20, 2022
BASIS2 Job does not use gpus
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Feature Request
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Large number of imaginary frequencies in excited state geometry
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NBO executable for QChem
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Wavefunction overlap matrix
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Availability of methods
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Force_field_params section
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X2C @ DFT @ EPR-RG-Tensor
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Print molden file each MD step
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3 634 July 26, 2022
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3 394 July 19, 2022
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5 1093 July 18, 2022
State-Average CASSCF
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2 1258 July 15, 2022
Rem variable generated by Q-Chem/CHARMM interface unrecognized by Q-Chem
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4 676 July 13, 2022
Running to find Minimum Energy
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2 492 July 11, 2022
Electron Density of State
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4 606 July 6, 2022
CVS_IP_ALPHA/BETA keyword seems missing
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3 585 June 22, 2022
Calculation aborted on Linux machine
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2 561 June 21, 2022
TD-DFT and OpenMP
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7 1237 June 19, 2022
Combine Spin-Flip TDDFT with Surface-Hopping
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1 559 June 15, 2022
SF-TDDFT optimization job
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6 1064 June 15, 2022
AFSSH-NAMD calculation between ground state and S1 - Bad Overlap
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8 987 June 8, 2022
Visualize forces from JOBTYPE = FORCE Calculation?
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2 597 June 6, 2022
PCM in EOM-CCSD calculations: what does it do?
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5 645 June 6, 2022
NMR calculation crashes with finer basis set
Questions
4 822 June 3, 2022
Molden input not read by Molden
Questions
3 688 May 24, 2022
Thermochemistry
Questions
4 1078 May 18, 2022