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Welcome to Q-Chem Talk
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1
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695
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July 1, 2020
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File name length problem?
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1
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11
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November 30, 2022
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NMR calculation for only 1 type of atom
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5
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187
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November 30, 2022
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Anharmonic Partial Hessian Vibrational Analysis
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0
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15
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November 29, 2022
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Core dumped in q-chem run
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4
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28
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November 29, 2022
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Keyword EXCHANGE is uninitialized in rem vector
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2
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40
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November 29, 2022
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Problem running Q-Chem: Key 'hf/nossa' is not known
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3
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34
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November 28, 2022
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Computational effort for solvent models
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3
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38
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November 26, 2022
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Splitting position is out of bounds
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3
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81
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November 26, 2022
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Imaginary RPA root
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1
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25
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November 24, 2022
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The calculation of Biradical with mix of HOMO and LUMO
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1
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31
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November 23, 2022
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CMIRS / ISOSVP unexpected behavior
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6
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58
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November 22, 2022
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Dispersion for Hartree Fock
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4
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48
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November 22, 2022
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Having troubles in configuring remote servers for IQmol
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3
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56
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November 21, 2022
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EDA 2 calculation not converging
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3
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43
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November 21, 2022
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Matching SCF energies in QChem and Gaussian
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2
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39
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November 21, 2022
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States for CDFT-CI
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2
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52
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November 19, 2022
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How to output electrostatic moments?
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3
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64
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November 19, 2022
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Dipole matrix for AO basis
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3
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62
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November 19, 2022
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Large system/ low cost methods for bond breaking
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3
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67
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November 18, 2022
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Symmetry of normal modes
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1
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32
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November 15, 2022
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Memory And Server Configuration
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0
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33
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November 14, 2022
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Frequency Problem
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4
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57
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November 12, 2022
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Cannot generate internal coordinates for geometry optimization
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13
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107
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November 10, 2022
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Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
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2
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58
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November 10, 2022
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"NAN Convergence criterion met"
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1
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44
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November 4, 2022
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Not clear about solvent_data file as an input of SMD model
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5
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56
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November 4, 2022
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Partial geom opt of a linear combination of distances
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5
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61
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November 4, 2022
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EOM-EA-CCSD Calculations Being Cut Off
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3
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47
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November 2, 2022
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IRC calculation out file
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2
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66
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October 23, 2022
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