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Is it possible to use the NTO-rotated orbitals (for a specific TDDFT state) as the MO set in a subsequent Q-Chem job?
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8
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326
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February 9, 2026
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CASSCF with Nonadiabatic Coupling
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1
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113
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February 6, 2026
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Complex Scaling on Q-Chem
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3
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166
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February 6, 2026
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SOC for Diabatic-State-Based Methods
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3
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154
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February 2, 2026
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Visualization/export of SF-TDDFT orbitals
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5
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237
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January 27, 2026
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Error while running frequency calculation
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4
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167
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January 27, 2026
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Frozen atoms move during optimization
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2
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187
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January 27, 2026
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Truncation of non-bonded interactions in QM/MM
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1
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131
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January 26, 2026
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Webinar 85: XCIS-CVS: Core-level Spectroscopy in Q-Chem
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0
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150
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January 23, 2026
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How to read saved scratch file for hessian
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1
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151
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January 22, 2026
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Issue with FRAGMO Optimization: Structural Distortion
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1
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153
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January 20, 2026
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MRSF Transition dipole moment
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2
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166
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January 20, 2026
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Single Na ion calculation using MP2
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2
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171
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January 16, 2026
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Using SF-TDDFT single-point energies for TS optimized at DFT level
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1
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169
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January 13, 2026
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Which value to choose when calculating SOC?
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3
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191
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January 13, 2026
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Energy conservation problems during dynamics , bond breaking and forming for collision reaction
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1
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171
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January 11, 2026
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Trouble using EOM-CCSD, with frozen core
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9
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324
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January 9, 2026
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$reorder_mo not affecting beta orbitals as expected
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4
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211
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January 9, 2026
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Conceptual question regarding the applicability of SF-TDDFT method
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1
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206
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January 9, 2026
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Error in EDA 2 calculation
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2
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148
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January 9, 2026
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ALMO_EDA job failure
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1
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186
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January 9, 2026
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Qchem randomly aborting
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3
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176
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January 7, 2026
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How to work with intermolecular distance?
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1
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193
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January 5, 2026
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How to define intermolecular distance and charge between two molecule?
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3
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261
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January 3, 2026
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Facing issue with spin-contamination
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1
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222
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December 29, 2025
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Gradient/Force print in cartesian format for each element
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1
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197
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December 28, 2025
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License file for 32 cores in a 128 cores computing node
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1
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210
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December 24, 2025
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Checking the input file for inconsistencies... Error Debug
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3
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270
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December 23, 2025
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Basis set compatibility issue
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3
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435
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December 23, 2025
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IEF-PCM for SMD olvation model
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1
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252
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December 18, 2025
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