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Overtones and Combination tones
|
|
4
|
1270
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
5446
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
1223
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
3803
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
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|
0
|
967
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
1784
|
March 18, 2024
|
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
913
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
1278
|
March 11, 2024
|
|
COSMO + oc correction
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|
3
|
831
|
March 9, 2024
|
|
OPA spectra calculation with VG approximation
|
|
3
|
751
|
March 7, 2024
|
|
Proton transfer in DNA
|
|
0
|
659
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
|
|
7
|
4637
|
March 7, 2024
|
|
Constrained DFT - CI
|
|
1
|
638
|
March 6, 2024
|
|
SCF failed to converge in RAS-2SF
|
|
3
|
1097
|
March 4, 2024
|
|
fc-CVS EOM-CCSD near-zero transition
|
|
8
|
1691
|
March 4, 2024
|
|
Failed to restart to a variational PP job
|
|
7
|
1206
|
February 29, 2024
|
|
Simple undergrad teaching tools
|
|
1
|
772
|
February 27, 2024
|
|
Excited state optimization and charge transfer stare
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|
3
|
1705
|
February 23, 2024
|
|
Error in TD-DFT optimization using STATE_FOLLOW
|
|
5
|
1661
|
February 23, 2024
|
|
Unit of harmonic constant in atomic confining potentials method
|
|
2
|
709
|
February 20, 2024
|
|
RAS-2SF calculations for 3 fragments
|
|
0
|
827
|
February 19, 2024
|
|
Spin Flip TDDFT based on ROKS
|
|
2
|
1020
|
February 13, 2024
|
|
Regarding change in spin densities derived from CDFT guess
|
|
1
|
661
|
February 6, 2024
|
|
TDDFT S0/T MECP optimization
|
|
3
|
814
|
February 6, 2024
|
|
Generate .fchk file after the completion of job
|
|
1
|
723
|
January 31, 2024
|
|
Using Qchem files with Gaussian
|
|
3
|
1771
|
January 31, 2024
|
|
Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
|
|
11
|
4927
|
January 27, 2024
|
|
Identify type of interactions from NCI plots
|
|
1
|
837
|
January 25, 2024
|
|
Why Q-chem does not consider FOLLOW_OVERLAP setting
|
|
1
|
775
|
January 21, 2024
|
|
TDDFT Optimization using M06-2X
|
|
4
|
3948
|
January 21, 2024
|