Simple undergrad teaching tools
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1
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66
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February 27, 2024
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Running calculations with PyQChem
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1
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91
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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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166
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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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417
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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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55
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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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62
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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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89
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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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66
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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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91
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February 6, 2024
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XDM fails with user defined basis set in $basis
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6
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98
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February 2, 2024
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Generate .fchk file after the completion of job
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1
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77
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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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127
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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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295
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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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84
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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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103
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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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156
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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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193
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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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129
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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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163
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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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148
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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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179
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January 10, 2024
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Slurm Module Instalation
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1
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100
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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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166
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January 6, 2024
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Anharmonic freq
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5
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176
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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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244
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January 5, 2024
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SCF failed to converge
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1
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146
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January 3, 2024
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FODFT run failure
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2
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133
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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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156
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December 22, 2023
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QC_MD VIBRATIONAL spectra
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1
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115
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December 21, 2023
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Dimer system optimization
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1
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122
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December 20, 2023
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