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Q-Chem fatal error occured while uncontracting the basis set
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7
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1036
|
October 11, 2022
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Geometry Optimized Structure with 10 imaginary frequencies
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6
|
1540
|
October 7, 2022
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Problems with Vibronic calculations?
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6
|
740
|
October 6, 2022
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MECP STATE1 for excited singlet state (S1 or S2) to the first triplet state (T1)
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3
|
1642
|
October 6, 2022
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Zeroed out Hessian technique
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2
|
1082
|
September 30, 2022
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Periodic Calculations in Q-Chem
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1
|
807
|
September 26, 2022
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Keep symmetry turn on while defining solvent
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3
|
779
|
September 26, 2022
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Hirshfeld error - end of file
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8
|
1083
|
September 23, 2022
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NTOs from TDDFT
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7
|
999
|
September 23, 2022
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Triplet energy transfer
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2
|
1313
|
September 21, 2022
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|
Some Questions about Fragment Excitation Difference
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1
|
1002
|
September 21, 2022
|
|
Force_field_params OPLSAA
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6
|
724
|
September 19, 2022
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Compute overlap between orbitals in TD-DFT
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7
|
1970
|
September 18, 2022
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|
Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data (Local vibrational mode theory)
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0
|
807
|
September 15, 2022
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Hessian does not have the desired local structure
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2
|
1022
|
September 14, 2022
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Import Error in transition metal ADC(2) calculation - Help requested
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1
|
842
|
September 13, 2022
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Warning in CM5/ Hirshfeld population analysis
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1
|
800
|
September 11, 2022
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64 bit Interface to NBO7
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3
|
738
|
September 7, 2022
|
|
ROKS Wavefunction Overlap
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2
|
917
|
September 6, 2022
|
|
Freezing String calculation error
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|
12
|
1271
|
September 5, 2022
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|
Highlighting atoms at IQmol
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2
|
647
|
September 5, 2022
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Diabatization based on bonding topology
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1
|
856
|
September 5, 2022
|
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MECP optimization with high spin contamination
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1
|
890
|
September 3, 2022
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|
XANES of benzene using ECPs
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4
|
1046
|
September 3, 2022
|
|
Huge interaction energies for -O-M(3) complexes
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|
11
|
834
|
September 2, 2022
|
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The error of s2Ints != 0 in Q-Chem calculation
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8
|
1172
|
September 1, 2022
|
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CHELPG charges not printed
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7
|
974
|
September 1, 2022
|
|
Strange NBO failure
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2
|
911
|
August 29, 2022
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How to solve the crash problem of IRC calculation?
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2
|
2824
|
August 29, 2022
|
|
Relaxed PES for Excited States
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3
|
1274
|
August 26, 2022
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