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How to get NTO pictures or plots of molecules
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|
1
|
605
|
May 18, 2025
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Restart crashed SCF calculation
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3
|
902
|
May 16, 2025
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|
Simulating spectra with implicit solvent models
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1
|
526
|
May 13, 2025
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Error in SCF convergance
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1
|
538
|
May 11, 2025
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Ask for temeparture command
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1
|
573
|
May 11, 2025
|
|
Mixed basis give me this error code
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1
|
763
|
May 10, 2025
|
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CCSD(T) Harmonic and Anharmonic Frequencies
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1
|
747
|
May 8, 2025
|
|
Issue Submitting Job to Q-Chem Server via IQmol
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4
|
729
|
May 5, 2025
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TMI of strongly coupled excited states
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1
|
478
|
May 3, 2025
|
|
Using EFP to model Water/Ionic Liquid mixture
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0
|
578
|
May 1, 2025
|
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Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
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|
0
|
637
|
May 1, 2025
|
|
Freezeing molecular structure in MM calculations
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1
|
557
|
April 30, 2025
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Ab Initio molecular dynamics with fixed QM potential
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1
|
557
|
April 29, 2025
|
|
ESP Charges from Ground and Excited States
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5
|
861
|
April 25, 2025
|
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Invalid SP error in running PIMC calculation
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4
|
862
|
April 21, 2025
|
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Force calculation on more than one state
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3
|
674
|
April 16, 2025
|
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Optimization did not converge
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3
|
703
|
April 16, 2025
|
|
Issue Reproducing Polarizability Curve from Q-Chem Paper
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|
1
|
556
|
April 12, 2025
|
|
2D- Excited state Scan
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1
|
618
|
April 10, 2025
|
|
Different bend frequencies for a D_{infty h} tri-atomic
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5
|
609
|
April 10, 2025
|
|
Complete Basis Set Extrapolation
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1
|
786
|
April 3, 2025
|
|
CASSCF optimization file read error; PES scans
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4
|
682
|
March 31, 2025
|
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wb97M-v convergence issue
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3
|
1068
|
March 31, 2025
|
|
Problem with tuning omega in LRC-wPBE
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2
|
651
|
March 31, 2025
|
|
Q-chem error message
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2
|
595
|
March 29, 2025
|
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TSVDW forces errors
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|
1
|
591
|
March 28, 2025
|
|
Non adiabatic coupling
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1
|
514
|
March 26, 2025
|
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Does Q-Chem Support MRSF-TDDFT?
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|
2
|
1489
|
March 25, 2025
|
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RASCI from CASSCF orbitals
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1
|
607
|
March 21, 2025
|
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What is the difference between DC coupling with ETF , cis force matrix element and cis derivative coupling without etf
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2
|
904
|
March 21, 2025
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