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About the Questions category
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0
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233
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July 1, 2020
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CC calculations diverge on small systems
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3
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17
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August 13, 2022
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NBO executable for QChem
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5
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47
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August 10, 2022
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Wavefunction overlap matrix
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0
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31
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August 10, 2022
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Availability of methods
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1
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35
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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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67
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August 9, 2022
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Force_field_params section
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1
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40
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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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48
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August 1, 2022
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How to find resonance width in an output file?
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1
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61
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July 26, 2022
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Print molden file each MD step
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3
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54
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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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50
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July 19, 2022
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XANES of benzene using ECPs
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1
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47
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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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84
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July 18, 2022
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State-Average CASSCF
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2
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157
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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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264
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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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69
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July 11, 2022
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Electron Density of State
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4
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86
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July 6, 2022
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EOM-CCSD NDO outut
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0
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69
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July 4, 2022
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Trying to evaluate performance of SOC calculations in TD-DFT methods
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2
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163
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June 29, 2022
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CVS_IP_ALPHA/BETA keyword seems missing
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3
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80
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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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87
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June 21, 2022
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TD-DFT and OpenMP
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7
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364
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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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117
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June 15, 2022
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SF-TDDFT optimization job
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6
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215
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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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280
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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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98
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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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131
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June 6, 2022
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NMR calculation crashes with finer basis set
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4
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258
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June 3, 2022
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Molden input not read by Molden
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3
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121
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May 24, 2022
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Thermochemistry
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4
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201
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May 18, 2022
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