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How to set up a "water interaction" optimization calculation?
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1
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91
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November 21, 2024
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CASSCF Optimization?
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3
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147
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November 15, 2024
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Qcprog.exe not found
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3
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131
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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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123
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November 8, 2024
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LOWDIN_POPULATION and HF
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6
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134
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November 7, 2024
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Temperature effect
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1
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120
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November 5, 2024
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CDFT: Spin Constraints
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3
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133
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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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142
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November 4, 2024
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Molecular Orbitals
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2
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109
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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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223
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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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152
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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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113
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October 31, 2024
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How to set up frequency calculation with harmonic constrained potential
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2
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159
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October 29, 2024
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STATE_ANALYSIS in AIMD jobs
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1
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128
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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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105
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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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130
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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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102
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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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99
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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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204
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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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209
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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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177
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October 16, 2024
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Q chem software
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3
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190
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October 10, 2024
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SCF convergence issue in NEO calculations
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3
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160
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October 7, 2024
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CDFT-CI with background charges
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1
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138
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October 7, 2024
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Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
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5
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184
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October 7, 2024
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CCSD Optimization memory issue
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1
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156
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October 6, 2024
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NBO Error for a large system
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5
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183
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October 2, 2024
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QM/MM calculations
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7
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184
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October 1, 2024
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Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
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8
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185
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September 28, 2024
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Spin Constraint in CDFT
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3
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168
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September 24, 2024
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