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Using EFP to model Water/Ionic Liquid mixture
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|
0
|
522
|
May 1, 2025
|
|
Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
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|
0
|
570
|
May 1, 2025
|
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Freezeing molecular structure in MM calculations
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1
|
513
|
April 30, 2025
|
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Ab Initio molecular dynamics with fixed QM potential
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1
|
512
|
April 29, 2025
|
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ESP Charges from Ground and Excited States
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5
|
799
|
April 25, 2025
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Invalid SP error in running PIMC calculation
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4
|
793
|
April 21, 2025
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Force calculation on more than one state
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3
|
619
|
April 16, 2025
|
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Optimization did not converge
|
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3
|
647
|
April 16, 2025
|
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Issue Reproducing Polarizability Curve from Q-Chem Paper
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1
|
506
|
April 12, 2025
|
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2D- Excited state Scan
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1
|
568
|
April 10, 2025
|
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Different bend frequencies for a D_{infty h} tri-atomic
|
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5
|
550
|
April 10, 2025
|
|
Complete Basis Set Extrapolation
|
|
1
|
725
|
April 3, 2025
|
|
CASSCF optimization file read error; PES scans
|
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4
|
602
|
March 31, 2025
|
|
wb97M-v convergence issue
|
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3
|
986
|
March 31, 2025
|
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Problem with tuning omega in LRC-wPBE
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2
|
606
|
March 31, 2025
|
|
Q-chem error message
|
|
2
|
540
|
March 29, 2025
|
|
TSVDW forces errors
|
|
1
|
544
|
March 28, 2025
|
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Non adiabatic coupling
|
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1
|
468
|
March 26, 2025
|
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Does Q-Chem Support MRSF-TDDFT?
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2
|
1417
|
March 25, 2025
|
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RASCI from CASSCF orbitals
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1
|
555
|
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
|
846
|
March 21, 2025
|
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Non adiabatic coupling for internal conversion rate
|
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4
|
690
|
March 21, 2025
|
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How to interpret non adiabati coupling output
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3
|
904
|
March 21, 2025
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Frequency calculation
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4
|
600
|
March 20, 2025
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Dimer Method in Q-Chem 6.2
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4
|
653
|
March 20, 2025
|
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Excited state optimisation and frequency
|
|
1
|
813
|
March 19, 2025
|
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NMR jobs with triplet ground states
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|
7
|
1181
|
March 19, 2025
|
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Creation of wfx files
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4
|
1103
|
March 18, 2025
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T1 optimization in solution
|
|
12
|
1230
|
March 18, 2025
|
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Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
|
|
2
|
662
|
March 13, 2025
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