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2D- Excited state Scan
|
|
1
|
566
|
April 10, 2025
|
|
Different bend frequencies for a D_{infty h} tri-atomic
|
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5
|
546
|
April 10, 2025
|
|
Complete Basis Set Extrapolation
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1
|
723
|
April 3, 2025
|
|
CASSCF optimization file read error; PES scans
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|
4
|
599
|
March 31, 2025
|
|
wb97M-v convergence issue
|
|
3
|
982
|
March 31, 2025
|
|
Problem with tuning omega in LRC-wPBE
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2
|
603
|
March 31, 2025
|
|
Q-chem error message
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2
|
539
|
March 29, 2025
|
|
TSVDW forces errors
|
|
1
|
543
|
March 28, 2025
|
|
Non adiabatic coupling
|
|
1
|
466
|
March 26, 2025
|
|
Does Q-Chem Support MRSF-TDDFT?
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|
2
|
1412
|
March 25, 2025
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|
RASCI from CASSCF orbitals
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1
|
554
|
March 21, 2025
|
|
What is the difference between DC coupling with ETF , cis force matrix element and cis derivative coupling without etf
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2
|
843
|
March 21, 2025
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|
Non adiabatic coupling for internal conversion rate
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|
4
|
686
|
March 21, 2025
|
|
How to interpret non adiabati coupling output
|
|
3
|
900
|
March 21, 2025
|
|
How to Save Localized Orbitals?
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3
|
963
|
March 20, 2025
|
|
Frequency calculation
|
|
4
|
594
|
March 20, 2025
|
|
Dimer Method in Q-Chem 6.2
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4
|
651
|
March 20, 2025
|
|
Excited state optimisation and frequency
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|
1
|
810
|
March 19, 2025
|
|
NMR jobs with triplet ground states
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7
|
1178
|
March 19, 2025
|
|
Creation of wfx files
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|
4
|
1096
|
March 18, 2025
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|
T1 optimization in solution
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|
12
|
1226
|
March 18, 2025
|
|
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
|
|
2
|
658
|
March 13, 2025
|
|
Vertical models of PES
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4
|
621
|
March 12, 2025
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Restart calculation using .fchk file
|
|
2
|
1090
|
March 3, 2025
|
|
Dispersion correction
|
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11
|
1225
|
February 27, 2025
|
|
Setting up emission calculation with ptSS-PCM
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|
2
|
915
|
February 21, 2025
|
|
Setting up cluster in IQmol: host not found
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2
|
526
|
February 20, 2025
|
|
Best method for large systems
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9
|
3037
|
February 20, 2025
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|
NTOs between triplet excited states
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|
2
|
700
|
February 19, 2025
|
|
Webinar 78 by Alistair Sterling: Probing Chemical Bonds With Broken Bond Orbitals
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|
0
|
820
|
February 13, 2025
|