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Negative contribution in RAS-SF wavefunction decomposition
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1
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184
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November 2, 2023
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Could not open file for read/write in NewFileMan
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2
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151
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November 16, 2023
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How to run again the stopped calculation
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2
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160
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November 14, 2023
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Problem with generating cube density files
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7
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199
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November 14, 2023
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MECP between the T2 and T3 states
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1
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139
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November 14, 2023
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For two identical atoms, how to use an all electron basis set for one atom and a pseudopotential(ECP) for the other atom
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1
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187
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November 13, 2023
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Unreasonable geometry of E-stillbene with DFT
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11
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175
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November 13, 2023
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Convergence fails when calculating integrals of charge transfer between more than two molecules
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7
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170
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November 11, 2023
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Errors with jobs run on quaternary basis sets
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3
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136
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November 10, 2023
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How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
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9
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371
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November 10, 2023
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How to generate NTO cube files for EOM-EE calculations?
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2
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255
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November 9, 2023
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M06-2X for Li ion
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3
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146
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November 8, 2023
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NTO analysis of diabatic states
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7
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189
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November 7, 2023
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Feeding ezDyson with DFT orbitals
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0
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148
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November 6, 2023
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XSAPT for open shell systems?
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1
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125
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November 5, 2023
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Weird Results in CDFT-CI
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4
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183
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October 31, 2023
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Limited support for analytic Hessians in Q-Chem
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8
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285
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October 31, 2023
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Two particle density matrix from ccsd(t) calculation
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6
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200
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October 30, 2023
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TDNonEq keyword
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9
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186
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October 30, 2023
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Large changes in excitation energies with EOM-CCSD(ft)
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2
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159
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October 30, 2023
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Spin-spin couplings integrals
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0
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134
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October 25, 2023
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AIFDEM method for Pt complexes
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4
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165
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October 24, 2023
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Error in Partial Hessian Vibrational Analysis
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5
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153
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October 22, 2023
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NEO with external_charges
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0
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145
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October 19, 2023
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Spin-orbit corrected EOM-CCSD energies
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4
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145
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October 19, 2023
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Q-Chem Error using aug-ANO-pVDZ basis set
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3
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182
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October 15, 2023
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RAS-2SF convergence problem
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10
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225
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October 15, 2023
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Maximum number of SCF cycles reached for frequency calculation
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1
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160
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October 10, 2023
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Cannot disable emprical scalings in OOMP2 calculation
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2
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161
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October 7, 2023
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Printing specific COVPs
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2
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175
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October 6, 2023
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