Error in dyson orbital calculation of CH3O anion
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1
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56
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December 22, 2022
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Mecp at ccsd level
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1
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76
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December 21, 2022
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How to enhance iteration
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1
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74
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December 19, 2022
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Interpretation of NTO's for SF-TD-DFT
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3
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101
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December 17, 2022
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Convergence failure in mecp
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1
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82
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December 17, 2022
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Terminate called after throwing an instance of 'std::runtime_error'
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4
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225
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December 13, 2022
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How to calculate electron transfer between solute and solvent
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3
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74
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December 13, 2022
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Calculate freq for mecp structures
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3
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82
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December 11, 2022
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Error: Post-HF gradients are not available with implicit solvent models
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1
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83
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December 11, 2022
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EDA 2 calculation not converging
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5
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120
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December 9, 2022
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Anharmonic Partial Hessian Vibrational Analysis
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2
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113
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December 6, 2022
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Keyword EXCHANGE is uninitialized in rem vector
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10
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126
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December 6, 2022
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Imaginary RPA root
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5
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137
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December 6, 2022
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Symmetry change at frequency calculations
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6
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122
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December 6, 2022
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T1 Diagnostic for Coupled-Cluster method
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3
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156
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December 5, 2022
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Question about branching plane updating algorithm
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0
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66
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December 3, 2022
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Ordering of ASCI coefficients
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0
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73
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December 1, 2022
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File name length problem?
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1
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77
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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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248
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November 30, 2022
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Core dumped in q-chem run
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4
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134
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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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91
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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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92
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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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127
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November 26, 2022
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The calculation of Biradical with mix of HOMO and LUMO
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1
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85
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November 23, 2022
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CMIRS / ISOSVP unexpected behavior
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6
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141
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November 22, 2022
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Dispersion for Hartree Fock
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4
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111
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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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127
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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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149
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November 21, 2022
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States for CDFT-CI
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2
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117
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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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159
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November 19, 2022
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