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SCF energy gradient gives NAN values for organometallic compound
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5
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163
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February 11, 2025
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How to set up frequency calculation with harmonic constrained potential
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4
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329
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February 7, 2025
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Q-Chem Fatal Error (RefCount.h)
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2
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145
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February 6, 2025
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Q-Chem fatal Error FILE_MO_COEFS
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2
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124
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February 5, 2025
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ONIOM for variable QM types
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1
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165
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January 29, 2025
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Bioluminescent Simulations
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1
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132
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January 24, 2025
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IRC error in qchem 6.2
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0
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161
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January 23, 2025
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Excited state opt energy & Isotope UV-Vis spectra
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1
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157
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January 16, 2025
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Error in constrained geometry optimization
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1
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175
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January 15, 2025
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Two particle density matrix from ccsd(t) calculation
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7
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607
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January 13, 2025
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G_tensor questions - units, magnitude, $gauge_origin
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3
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190
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January 9, 2025
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Fdiff method doubt
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3
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145
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January 9, 2025
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Regarding Antiferromagnetically coupled states in DODFT
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2
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151
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January 6, 2025
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How to run again the stopped calculation
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10
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805
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January 2, 2025
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Regarding FODFT
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4
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205
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January 2, 2025
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Understanding TDDFT output - transition moment and oscillator strength
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2
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509
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December 22, 2024
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Relax PES scan in Q chem
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9
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231
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December 18, 2024
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Failed to evaluate Schwarz integrals 2
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1
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188
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December 18, 2024
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Failed to evaluate Schwarz integrals
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9
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361
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December 17, 2024
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Unexpected high value for coupling in AIFDEM calculation
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7
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219
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December 16, 2024
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ADC(2) fails with libvmm::bad_vm_state
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11
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210
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December 13, 2024
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GDM Line Search Overstep
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2
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247
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December 13, 2024
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Energy inconsistent
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4
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187
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December 6, 2024
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NACs for highly excited states with EOM-CCSD
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3
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221
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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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203
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December 6, 2024
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Regarding Convergence in CDFT-CI
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4
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297
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December 4, 2024
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Printing hessian and delocalized internal coordinates
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6
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264
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December 3, 2024
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Constrained geometry optimization does not converge
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2
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229
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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
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192
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December 1, 2024
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Issues with CDFT analytical gradients
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2
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204
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November 27, 2024
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