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STATE_ANALYSIS in AIMD jobs
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1
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100
|
October 29, 2024
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PCM and Detachment/attachment density
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5
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91
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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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84
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October 25, 2024
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Questions about geometry optimization and frequency calculations with fixed atoms
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4
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156
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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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182
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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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135
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October 16, 2024
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SCF convergence issue in NEO calculations
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3
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134
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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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110
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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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133
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October 7, 2024
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CCSD Optimization memory issue
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1
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111
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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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136
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October 2, 2024
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QM/MM calculations
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7
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149
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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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155
|
September 28, 2024
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Spin Constraint in CDFT
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3
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144
|
September 24, 2024
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Running Calculations on EDA Intermediate States
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1
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118
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September 24, 2024
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Challenges in Hyperfine Coupling Calculations
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1
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116
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September 24, 2024
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Failed transition state calculation
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4
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132
|
September 19, 2024
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Spin-contamination
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4
|
156
|
September 18, 2024
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Q-Chem fatal error: Unable to diagonalize A-B
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6
|
148
|
September 17, 2024
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Error: Could not open driver file in ReadDriverFromDisk
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2
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135
|
September 14, 2024
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Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
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14
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340
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September 13, 2024
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Q-Chem on Mac/M2 processors
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8
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729
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September 9, 2024
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Regarding Initial Guess
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4
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186
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September 6, 2024
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Behavior of FRACTIONAL_ELECTRON
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1
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193
|
September 3, 2024
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CCSDT iterations are not converging at stretched geometries
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1
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143
|
September 2, 2024
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Non-performing of DSF calcuation at EOM-CCSD level
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4
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144
|
August 28, 2024
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Segmentation fault when iterative Hirshfeld analysis is performed
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9
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181
|
August 28, 2024
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Problems in RAS-CI calculations of open shell radical system
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4
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204
|
August 28, 2024
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Regarding IQmol-3 new feature
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3
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167
|
August 27, 2024
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Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
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3
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374
|
August 27, 2024
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