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Calculating electrostatic potential using "ESPGrid" file
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5
|
284
|
November 26, 2024
|
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QM calculation error
|
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1
|
245
|
November 26, 2024
|
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QM/MM calculation error
|
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3
|
244
|
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
|
199
|
November 26, 2024
|
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CASSCF Optimization?
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3
|
262
|
November 15, 2024
|
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Qcprog.exe not found
|
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3
|
199
|
November 12, 2024
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TPDM is not correctly computed error
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4
|
210
|
November 8, 2024
|
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LOWDIN_POPULATION and HF
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6
|
234
|
November 7, 2024
|
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Temperature effect
|
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1
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207
|
November 5, 2024
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CDFT: Spin Constraints
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3
|
237
|
November 4, 2024
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FileMan error: Error reading bytes in file FILE_SET_TMP_SS
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4
|
271
|
November 4, 2024
|
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Molecular Orbitals
|
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2
|
190
|
November 1, 2024
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CHELPG charges for excited EOM-EE-CCSD states
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12
|
375
|
November 3, 2024
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How to specify multiplicity in input file?
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1
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189
|
October 31, 2024
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STATE_ANALYSIS in AIMD jobs
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1
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210
|
October 29, 2024
|
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PCM and Detachment/attachment density
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5
|
235
|
October 25, 2024
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Print wavefunction of EOM-CC calculation of excited states
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0
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168
|
October 25, 2024
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Questions about geometry optimization and frequency calculations with fixed atoms
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4
|
378
|
October 21, 2024
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Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
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2
|
398
|
October 18, 2024
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Nonadibatic caluclations failure with SMD solvent model
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1
|
298
|
October 16, 2024
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SCF convergence issue in NEO calculations
|
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3
|
263
|
October 7, 2024
|
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CDFT-CI with background charges
|
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1
|
226
|
October 7, 2024
|
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Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
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5
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372
|
October 7, 2024
|
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CCSD Optimization memory issue
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1
|
245
|
October 6, 2024
|
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NBO Error for a large system
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5
|
355
|
October 2, 2024
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QM/MM calculations
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7
|
334
|
October 1, 2024
|
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Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
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|
8
|
309
|
September 28, 2024
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Spin Constraint in CDFT
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3
|
304
|
September 24, 2024
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Running Calculations on EDA Intermediate States
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1
|
224
|
September 24, 2024
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Challenges in Hyperfine Coupling Calculations
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1
|
258
|
September 24, 2024
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