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