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Facing problem with Imaginary frequency
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4
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255
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November 23, 2023
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Strange errors in batch jobs
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12
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220
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November 22, 2023
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How to troubleshoot artifical negative frequencies
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5
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372
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November 20, 2023
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SMD Solvation Model
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2
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185
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November 19, 2023
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Symmetry of EOM-EE(EA)-CCSD
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9
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1570
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November 17, 2023
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Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
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18
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1509
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November 17, 2023
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Double hybrid density functional for excited state
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2
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163
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November 16, 2023
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Negative contribution in RAS-SF wavefunction decomposition
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1
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192
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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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153
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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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170
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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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211
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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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144
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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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195
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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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179
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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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176
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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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143
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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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384
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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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264
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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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154
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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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195
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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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157
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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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129
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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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196
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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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291
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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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208
|
October 30, 2023
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TDNonEq keyword
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9
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193
|
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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162
|
October 30, 2023
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Spin-spin couplings integrals
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0
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139
|
October 25, 2023
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AIFDEM method for Pt complexes
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4
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168
|
October 24, 2023
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Error in Partial Hessian Vibrational Analysis
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5
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161
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October 22, 2023
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