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SCF failed to converge in RAS-2SF
|
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3
|
1096
|
March 4, 2024
|
|
fc-CVS EOM-CCSD near-zero transition
|
|
8
|
1686
|
March 4, 2024
|
|
Failed to restart to a variational PP job
|
|
7
|
1201
|
February 29, 2024
|
|
Simple undergrad teaching tools
|
|
1
|
772
|
February 27, 2024
|
|
Running calculations with PyQChem
|
|
1
|
1034
|
February 23, 2024
|
|
Excited state optimization and charge transfer stare
|
|
3
|
1701
|
February 23, 2024
|
|
Error in TD-DFT optimization using STATE_FOLLOW
|
|
5
|
1660
|
February 23, 2024
|
|
Unit of harmonic constant in atomic confining potentials method
|
|
2
|
707
|
February 20, 2024
|
|
RAS-2SF calculations for 3 fragments
|
|
0
|
824
|
February 19, 2024
|
|
Spin Flip TDDFT based on ROKS
|
|
2
|
1016
|
February 13, 2024
|
|
Regarding change in spin densities derived from CDFT guess
|
|
1
|
659
|
February 6, 2024
|
|
TDDFT S0/T MECP optimization
|
|
3
|
812
|
February 6, 2024
|
|
Generate .fchk file after the completion of job
|
|
1
|
721
|
January 31, 2024
|
|
Using Qchem files with Gaussian
|
|
3
|
1768
|
January 31, 2024
|
|
Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
|
|
11
|
4920
|
January 27, 2024
|
|
Identify type of interactions from NCI plots
|
|
1
|
836
|
January 25, 2024
|
|
Why Q-chem does not consider FOLLOW_OVERLAP setting
|
|
1
|
775
|
January 21, 2024
|
|
TDDFT Optimization using M06-2X
|
|
4
|
3943
|
January 21, 2024
|
|
How to restart a TD ADC(2) calculation
|
|
1
|
1004
|
January 19, 2024
|
|
Documentation of SOC for EOM-CC
|
|
10
|
1588
|
January 19, 2024
|
|
Charge/Spin combination error CDFT-CI
|
|
3
|
937
|
January 12, 2024
|
|
Strange Phenomenon for Geometry Optimization
|
|
9
|
1188
|
January 12, 2024
|
|
Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
|
|
5
|
1516
|
January 10, 2024
|
|
Slurm Module Instalation
|
|
1
|
872
|
January 10, 2024
|
|
Latest IQmol from GitHub refuses to compile
|
|
5
|
2257
|
January 6, 2024
|
|
Anharmonic freq
|
|
5
|
1027
|
January 5, 2024
|
|
MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
|
|
14
|
2743
|
January 5, 2024
|
|
FODFT run failure
|
|
2
|
855
|
December 22, 2023
|
|
Optimise in the prescence of an electric field
|
|
2
|
1092
|
December 22, 2023
|
|
QC_MD VIBRATIONAL spectra
|
|
1
|
914
|
December 21, 2023
|