Printing hessian and delocalized internal coordinates
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6
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180
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December 3, 2024
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Constrained geometry optimization does not converge
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2
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152
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December 2, 2024
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CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1
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4
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125
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December 1, 2024
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Issues with CDFT analytical gradients
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2
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131
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November 27, 2024
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Calculating electrostatic potential using "ESPGrid" file
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5
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173
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November 26, 2024
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Natural orbitals (NOs) in tddft
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1
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105
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November 26, 2024
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QM calculation error
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1
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134
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November 26, 2024
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QM/MM calculation error
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3
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154
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November 26, 2024
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Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
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3
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143
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November 26, 2024
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Use existing MOs without new SCF cycle
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2
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115
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November 22, 2024
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How to set up a "water interaction" optimization calculation?
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1
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111
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November 21, 2024
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CASSCF Optimization?
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3
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172
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November 15, 2024
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Qcprog.exe not found
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3
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145
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November 12, 2024
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TPDM is not correctly computed error
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4
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145
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November 8, 2024
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LOWDIN_POPULATION and HF
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6
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152
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November 7, 2024
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Temperature effect
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1
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143
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November 5, 2024
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CDFT: Spin Constraints
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3
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157
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November 4, 2024
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FileMan error: Error reading bytes in file FILE_SET_TMP_SS
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4
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177
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November 4, 2024
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Molecular Orbitals
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2
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126
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November 1, 2024
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CHELPG charges for excited EOM-EE-CCSD states
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12
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244
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November 3, 2024
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Explicit Solvation Models in Q-Chem
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2
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182
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November 1, 2024
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How to specify multiplicity in input file?
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1
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132
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October 31, 2024
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STATE_ANALYSIS in AIMD jobs
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1
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144
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October 29, 2024
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TS search without exact hessian
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5
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119
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October 29, 2024
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PCM and Detachment/attachment density
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5
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157
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October 25, 2024
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Print wavefunction of EOM-CC calculation of excited states
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0
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114
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October 25, 2024
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Webinar 77: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy
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0
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136
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October 24, 2024
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Questions about geometry optimization and frequency calculations with fixed atoms
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4
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230
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October 21, 2024
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Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
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2
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252
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October 18, 2024
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Nonadibatic caluclations failure with SMD solvent model
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1
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199
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October 16, 2024
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