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ONIOM for variable QM types
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1
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120
|
January 29, 2025
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Bioluminescent Simulations
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1
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92
|
January 24, 2025
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IRC error in qchem 6.2
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0
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115
|
January 23, 2025
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How to use the qarchive file with IQmol
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0
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98
|
January 18, 2025
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Excited state opt energy & Isotope UV-Vis spectra
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1
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115
|
January 16, 2025
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Error in constrained geometry optimization
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1
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120
|
January 15, 2025
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Two particle density matrix from ccsd(t) calculation
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7
|
538
|
January 13, 2025
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G_tensor questions - units, magnitude, $gauge_origin
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3
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129
|
January 9, 2025
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Fdiff method doubt
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3
|
107
|
January 9, 2025
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Regarding Antiferromagnetically coupled states in DODFT
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2
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112
|
January 6, 2025
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How to run again the stopped calculation
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10
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662
|
January 2, 2025
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Regarding FODFT
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4
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169
|
January 2, 2025
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Understanding TDDFT output - transition moment and oscillator strength
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2
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304
|
December 22, 2024
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Relax PES scan in Q chem
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9
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187
|
December 18, 2024
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Failed to evaluate Schwarz integrals 2
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1
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148
|
December 18, 2024
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Failed to evaluate Schwarz integrals
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9
|
295
|
December 17, 2024
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Unexpected high value for coupling in AIFDEM calculation
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7
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179
|
December 16, 2024
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ADC(2) fails with libvmm::bad_vm_state
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11
|
158
|
December 13, 2024
|
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GDM Line Search Overstep
|
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2
|
205
|
December 13, 2024
|
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Energy inconsistent
|
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4
|
144
|
December 6, 2024
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NACs for highly excited states with EOM-CCSD
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3
|
178
|
December 6, 2024
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How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
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2
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154
|
December 6, 2024
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Regarding Convergence in CDFT-CI
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4
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247
|
December 4, 2024
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Generating spectra from snapshots
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3
|
165
|
December 3, 2024
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Printing hessian and delocalized internal coordinates
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6
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216
|
December 3, 2024
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Constrained geometry optimization does not converge
|
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2
|
192
|
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
|
164
|
December 1, 2024
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Issues with CDFT analytical gradients
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2
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167
|
November 27, 2024
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Calculating electrostatic potential using "ESPGrid" file
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5
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209
|
November 26, 2024
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Natural orbitals (NOs) in tddft
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1
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141
|
November 26, 2024
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