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Extract intermediate steps for optimized structure
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2
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854
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July 9, 2024
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Energy difference between built-in MBE code and direct QM calculation
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3
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804
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July 8, 2024
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Frequency calculation using Zeroed out hessian technique
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3
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831
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July 7, 2024
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Segmentation fault in State specific PCM/TDDFT
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3
|
775
|
July 6, 2024
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EFP related query
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1
|
508
|
July 4, 2024
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Q-Chem Webinar 74: Electron-Affinity TDDFT: How Better Starting Points Beget Better Results in TDDFT Calculations of X-ray Absorption Spectra (Kevin Carter-Fenk)
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0
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1073
|
July 3, 2024
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Amplitude of molecular orbitals
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2
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1907
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July 3, 2024
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Read in hessian for irc jobs
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3
|
770
|
June 28, 2024
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How fix the message " illegal primitive type " when open wfn file using AIM2000
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3
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1067
|
June 27, 2024
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|
Quasiclassical MD
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6
|
993
|
June 27, 2024
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ASCI+PT2 Problem
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6
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1025
|
June 23, 2024
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Population analysis of HF & CCSD
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5
|
1146
|
June 22, 2024
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FileMan error: End of file reached prematurely reading (3493248) bytes in file FILE_KPORB
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11
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1205
|
June 22, 2024
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Timings for fno
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3
|
816
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June 21, 2024
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EFP-EFP polarization damping result in polarization blow-up
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4
|
785
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June 20, 2024
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SSinAO exceeds the full AO span, which should be impossible
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5
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854
|
June 18, 2024
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Feature Request: Restarting/Specifying Initial Time Step for AIMD Jobs
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1
|
1135
|
June 17, 2024
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|
SCF Convergence Tips for High-Energy BOMD Jobs?
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3
|
1996
|
June 15, 2024
|
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Diabatic coupling constant using fragment charge difference method
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3
|
1149
|
June 14, 2024
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Problem with ROKS geometry optimization
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4
|
889
|
June 14, 2024
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IRC in Z-matrix coordinates
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1
|
809
|
June 11, 2024
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Calculation of circular dichroism (CD)
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1
|
1054
|
June 9, 2024
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RAS-2SF calculations for different states
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4
|
1098
|
June 7, 2024
|
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The combination of Non-Local Correlation with other functionals
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5
|
794
|
June 7, 2024
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Plotting electrostatic potentials
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8
|
3921
|
June 6, 2024
|
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Calculating Intramolecular interactions
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|
3
|
889
|
June 1, 2024
|
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How to compute SOC between reference and SF states with SF-TDDFT?
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3
|
1205
|
June 1, 2024
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CDFT + NCI Plots
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1
|
722
|
May 31, 2024
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G-tensor calcultion
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1
|
847
|
May 28, 2024
|
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Problematic description in SolventName
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1
|
745
|
May 26, 2024
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