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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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168
|
November 27, 2024
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Calculating electrostatic potential using "ESPGrid" file
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5
|
210
|
November 26, 2024
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Natural orbitals (NOs) in tddft
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1
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142
|
November 26, 2024
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QM calculation error
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1
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196
|
November 26, 2024
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QM/MM calculation error
|
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3
|
203
|
November 26, 2024
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Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
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3
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165
|
November 26, 2024
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Use existing MOs without new SCF cycle
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2
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168
|
November 22, 2024
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How to set up a "water interaction" optimization calculation?
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1
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145
|
November 21, 2024
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CASSCF Optimization?
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3
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214
|
November 15, 2024
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Qcprog.exe not found
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3
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167
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November 12, 2024
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TPDM is not correctly computed error
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4
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169
|
November 8, 2024
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LOWDIN_POPULATION and HF
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6
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179
|
November 7, 2024
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Temperature effect
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1
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169
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November 5, 2024
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CDFT: Spin Constraints
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3
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187
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November 4, 2024
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FileMan error: Error reading bytes in file FILE_SET_TMP_SS
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4
|
225
|
November 4, 2024
|
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Molecular Orbitals
|
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2
|
150
|
November 1, 2024
|
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CHELPG charges for excited EOM-EE-CCSD states
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|
12
|
310
|
November 3, 2024
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Explicit Solvation Models in Q-Chem
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2
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248
|
November 1, 2024
|
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How to specify multiplicity in input file?
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1
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155
|
October 31, 2024
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STATE_ANALYSIS in AIMD jobs
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1
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172
|
October 29, 2024
|
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TS search without exact hessian
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|
5
|
152
|
October 29, 2024
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PCM and Detachment/attachment density
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5
|
190
|
October 25, 2024
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Print wavefunction of EOM-CC calculation of excited states
|
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0
|
135
|
October 25, 2024
|
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Webinar 77: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy
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0
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203
|
October 24, 2024
|
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Questions about geometry optimization and frequency calculations with fixed atoms
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4
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293
|
October 21, 2024
|
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Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
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2
|
344
|
October 18, 2024
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Nonadibatic caluclations failure with SMD solvent model
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1
|
237
|
October 16, 2024
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Q chem software
|
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3
|
259
|
October 10, 2024
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SCF convergence issue in NEO calculations
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3
|
213
|
October 7, 2024
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