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Simple undergrad teaching tools
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1
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247
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February 27, 2024
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Running calculations with PyQChem
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1
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288
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February 23, 2024
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Excited state optimization and charge transfer stare
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3
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602
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February 23, 2024
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Error in TD-DFT optimization using STATE_FOLLOW
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5
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731
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February 23, 2024
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Unit of harmonic constant in atomic confining potentials method
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2
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231
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February 20, 2024
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RAS-2SF calculations for 3 fragments
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0
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301
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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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247
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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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229
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February 6, 2024
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TDDFT S0/T MECP optimization
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3
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274
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February 6, 2024
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Generate .fchk file after the completion of job
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1
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222
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January 31, 2024
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Using Qchem files with Gaussian
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3
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321
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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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904
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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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229
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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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257
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January 21, 2024
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TDDFT Optimization using M06-2X
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4
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710
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January 21, 2024
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How to restart a TD ADC(2) calculation
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1
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359
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January 19, 2024
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Documentation of SOC for EOM-CC
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10
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337
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January 19, 2024
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Charge/Spin combination error CDFT-CI
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3
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362
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January 12, 2024
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Strange Phenomenon for Geometry Optimization
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9
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328
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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
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506
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January 10, 2024
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Slurm Module Instalation
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1
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281
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January 10, 2024
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Latest IQmol from GitHub refuses to compile
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5
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540
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January 6, 2024
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Anharmonic freq
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5
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367
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January 5, 2024
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MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
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14
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499
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January 5, 2024
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FODFT run failure
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2
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303
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December 22, 2023
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Optimise in the prescence of an electric field
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2
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384
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December 22, 2023
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QC_MD VIBRATIONAL spectra
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1
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316
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December 21, 2023
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Dimer system optimization
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1
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303
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December 20, 2023
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Generation of NDOs and queries about NTOs
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12
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521
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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
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480
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December 18, 2023
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