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Error in TD-DFT optimization using STATE_FOLLOW
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5
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1593
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February 23, 2024
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Unit of harmonic constant in atomic confining potentials method
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2
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664
|
February 20, 2024
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RAS-2SF calculations for 3 fragments
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0
|
778
|
February 19, 2024
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Spin Flip TDDFT based on ROKS
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2
|
944
|
February 13, 2024
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Regarding change in spin densities derived from CDFT guess
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1
|
606
|
February 6, 2024
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TDDFT S0/T MECP optimization
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3
|
765
|
February 6, 2024
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Generate .fchk file after the completion of job
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1
|
683
|
January 31, 2024
|
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Using Qchem files with Gaussian
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3
|
1701
|
January 31, 2024
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Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
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11
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4694
|
January 27, 2024
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Identify type of interactions from NCI plots
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1
|
750
|
January 25, 2024
|
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Why Q-chem does not consider FOLLOW_OVERLAP setting
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1
|
729
|
January 21, 2024
|
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TDDFT Optimization using M06-2X
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4
|
3831
|
January 21, 2024
|
|
How to restart a TD ADC(2) calculation
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1
|
941
|
January 19, 2024
|
|
Documentation of SOC for EOM-CC
|
|
10
|
1472
|
January 19, 2024
|
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Charge/Spin combination error CDFT-CI
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|
3
|
887
|
January 12, 2024
|
|
Strange Phenomenon for Geometry Optimization
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9
|
1118
|
January 12, 2024
|
|
Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
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5
|
1429
|
January 10, 2024
|
|
Slurm Module Instalation
|
|
1
|
828
|
January 10, 2024
|
|
Latest IQmol from GitHub refuses to compile
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|
5
|
2143
|
January 6, 2024
|
|
Anharmonic freq
|
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5
|
972
|
January 5, 2024
|
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MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
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|
14
|
2624
|
January 5, 2024
|
|
FODFT run failure
|
|
2
|
809
|
December 22, 2023
|
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Optimise in the prescence of an electric field
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|
2
|
1053
|
December 22, 2023
|
|
QC_MD VIBRATIONAL spectra
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|
1
|
863
|
December 21, 2023
|
|
Dimer system optimization
|
|
1
|
929
|
December 20, 2023
|
|
Generation of NDOs and queries about NTOs
|
|
12
|
1871
|
December 19, 2023
|
|
FileMan error: End of file reached prematurely reading (4593920) bytes in file FILE_MO_COEFS
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|
6
|
1707
|
December 18, 2023
|
|
Bonded ALMO-EDA for high spin state
|
|
1
|
777
|
December 15, 2023
|
|
CDFT-CI couplings
|
|
1
|
906
|
December 8, 2023
|
|
Meaning of quadrupole field components in $multipole_field
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|
3
|
1719
|
December 8, 2023
|