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RAS-2SF calculations for 3 fragments
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0
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81
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February 19, 2024
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Spin Flip TDDFT based on ROKS
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2
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111
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February 13, 2024
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Regarding change in spin densities derived from CDFT guess
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1
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85
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February 6, 2024
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TDDFT S0/T MECP optimization
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3
|
118
|
February 6, 2024
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Generate .fchk file after the completion of job
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1
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97
|
January 31, 2024
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Using Qchem files with Gaussian
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3
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151
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January 31, 2024
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Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
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11
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355
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January 27, 2024
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Identify type of interactions from NCI plots
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1
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100
|
January 25, 2024
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Why Q-chem does not consider FOLLOW_OVERLAP setting
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1
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121
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January 21, 2024
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TDDFT Optimization using M06-2X
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4
|
199
|
January 21, 2024
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How to restart a TD ADC(2) calculation
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1
|
215
|
January 19, 2024
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Documentation of SOC for EOM-CC
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10
|
148
|
January 19, 2024
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Charge/Spin combination error CDFT-CI
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3
|
182
|
January 12, 2024
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Strange Phenomenon for Geometry Optimization
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9
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165
|
January 12, 2024
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Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
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5
|
221
|
January 10, 2024
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Slurm Module Instalation
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1
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115
|
January 10, 2024
|
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Latest IQmol from GitHub refuses to compile
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5
|
200
|
January 6, 2024
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Anharmonic freq
|
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5
|
200
|
January 5, 2024
|
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MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
|
|
14
|
284
|
January 5, 2024
|
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FODFT run failure
|
|
2
|
146
|
December 22, 2023
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Optimise in the prescence of an electric field
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2
|
181
|
December 22, 2023
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QC_MD VIBRATIONAL spectra
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1
|
132
|
December 21, 2023
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Dimer system optimization
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1
|
140
|
December 20, 2023
|
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Generation of NDOs and queries about NTOs
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|
12
|
280
|
December 19, 2023
|
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Segmentation fault when state anallysis is performed
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4
|
148
|
December 19, 2023
|
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FileMan error: End of file reached prematurely reading (4593920) bytes in file FILE_MO_COEFS
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|
6
|
234
|
December 18, 2023
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Bonded ALMO-EDA for high spin state
|
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1
|
190
|
December 15, 2023
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CDFT-CI couplings
|
|
1
|
150
|
December 8, 2023
|
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Meaning of quadrupole field components in $multipole_field
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3
|
200
|
December 8, 2023
|
|
What is included in the optical rotation tensor?
|
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0
|
135
|
December 8, 2023
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