Restart calculation using .fchk file
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2
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112
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March 3, 2025
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Dispersion correction
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11
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124
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February 27, 2025
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Setting up emission calculation with ptSS-PCM
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2
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100
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February 21, 2025
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Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?
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3
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158
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February 20, 2025
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Setting up cluster in IQmol: host not found
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2
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102
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February 20, 2025
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Best method for large systems
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9
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162
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February 20, 2025
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NTOs between triplet excited states
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2
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90
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February 19, 2025
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Webinar 78 by Alistair Sterling: Probing Chemical Bonds With Broken Bond Orbitals
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0
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96
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February 13, 2025
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Oscillator strength formula
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3
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316
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February 13, 2025
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SCF energy gradient gives NAN values for organometallic compound
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5
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132
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February 11, 2025
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How to set up frequency calculation with harmonic constrained potential
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4
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283
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February 7, 2025
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Q-Chem Fatal Error (RefCount.h)
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2
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111
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February 6, 2025
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Q-Chem fatal Error FILE_MO_COEFS
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2
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96
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February 5, 2025
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ONIOM for variable QM types
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1
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143
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January 29, 2025
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Bioluminescent Simulations
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1
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108
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January 24, 2025
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IRC error in qchem 6.2
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0
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136
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January 23, 2025
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How to use the qarchive file with IQmol
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0
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119
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January 18, 2025
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Excited state opt energy & Isotope UV-Vis spectra
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1
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133
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January 16, 2025
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Error in constrained geometry optimization
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1
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144
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January 15, 2025
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Two particle density matrix from ccsd(t) calculation
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7
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559
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January 13, 2025
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G_tensor questions - units, magnitude, $gauge_origin
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3
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145
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January 9, 2025
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Fdiff method doubt
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3
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126
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January 9, 2025
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Regarding Antiferromagnetically coupled states in DODFT
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2
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133
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January 6, 2025
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How to run again the stopped calculation
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10
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713
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January 2, 2025
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Regarding FODFT
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4
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184
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January 2, 2025
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Understanding TDDFT output - transition moment and oscillator strength
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2
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367
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December 22, 2024
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Relax PES scan in Q chem
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9
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202
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December 18, 2024
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Failed to evaluate Schwarz integrals 2
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1
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167
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December 18, 2024
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Failed to evaluate Schwarz integrals
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9
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319
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December 17, 2024
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Unexpected high value for coupling in AIFDEM calculation
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7
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192
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December 16, 2024
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