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Frozen atoms move during optimization
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2
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138
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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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101
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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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116
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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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121
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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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119
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January 20, 2026
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MRSF Transition dipole moment
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2
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134
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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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146
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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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138
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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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163
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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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134
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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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306
|
January 9, 2026
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$reorder_mo not affecting beta orbitals as expected
|
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4
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179
|
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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173
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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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129
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January 9, 2026
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ALMO_EDA job failure
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1
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151
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January 9, 2026
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Qchem randomly aborting
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3
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154
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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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158
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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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222
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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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193
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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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163
|
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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181
|
December 24, 2025
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Checking the input file for inconsistencies... Error Debug
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3
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231
|
December 23, 2025
|
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Basis set compatibility issue
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3
|
344
|
December 23, 2025
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IEF-PCM for SMD olvation model
|
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1
|
212
|
December 18, 2025
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Possible issue with linear dependencies in the basis when calculating dynamic polarizabilities
|
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5
|
261
|
December 18, 2025
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downloading and installing qcIntel version 6402
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1
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209
|
December 17, 2025
|
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Discrepancies between RIMP2 polarizabilities with FDIF = 0 and FDIF = 1
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1
|
200
|
December 12, 2025
|
|
Excitation energy transfer between two carotinoids
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3
|
248
|
December 12, 2025
|
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Machine learned PES
|
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1
|
226
|
December 1, 2025
|
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Partial frozen scan
|
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3
|
250
|
November 29, 2025
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