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Excited state optimization and charge transfer stare
|
|
3
|
1571
|
February 23, 2024
|
|
Error in TD-DFT optimization using STATE_FOLLOW
|
|
5
|
1528
|
February 23, 2024
|
|
Unit of harmonic constant in atomic confining potentials method
|
|
2
|
628
|
February 20, 2024
|
|
RAS-2SF calculations for 3 fragments
|
|
0
|
738
|
February 19, 2024
|
|
Spin Flip TDDFT based on ROKS
|
|
2
|
899
|
February 13, 2024
|
|
Regarding change in spin densities derived from CDFT guess
|
|
1
|
569
|
February 6, 2024
|
|
TDDFT S0/T MECP optimization
|
|
3
|
722
|
February 6, 2024
|
|
Generate .fchk file after the completion of job
|
|
1
|
646
|
January 31, 2024
|
|
Using Qchem files with Gaussian
|
|
3
|
1622
|
January 31, 2024
|
|
Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
|
|
11
|
4520
|
January 27, 2024
|
|
Identify type of interactions from NCI plots
|
|
1
|
707
|
January 25, 2024
|
|
Why Q-chem does not consider FOLLOW_OVERLAP setting
|
|
1
|
689
|
January 21, 2024
|
|
TDDFT Optimization using M06-2X
|
|
4
|
3720
|
January 21, 2024
|
|
How to restart a TD ADC(2) calculation
|
|
1
|
895
|
January 19, 2024
|
|
Documentation of SOC for EOM-CC
|
|
10
|
1398
|
January 19, 2024
|
|
Charge/Spin combination error CDFT-CI
|
|
3
|
830
|
January 12, 2024
|
|
Strange Phenomenon for Geometry Optimization
|
|
9
|
1053
|
January 12, 2024
|
|
Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
|
|
5
|
1346
|
January 10, 2024
|
|
Anharmonic freq
|
|
5
|
916
|
January 5, 2024
|
|
MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
|
|
14
|
2519
|
January 5, 2024
|
|
FODFT run failure
|
|
2
|
768
|
December 22, 2023
|
|
Optimise in the prescence of an electric field
|
|
2
|
1013
|
December 22, 2023
|
|
Dimer system optimization
|
|
1
|
884
|
December 20, 2023
|
|
Generation of NDOs and queries about NTOs
|
|
12
|
1793
|
December 19, 2023
|
|
FileMan error: End of file reached prematurely reading (4593920) bytes in file FILE_MO_COEFS
|
|
6
|
1651
|
December 18, 2023
|
|
Bonded ALMO-EDA for high spin state
|
|
1
|
732
|
December 15, 2023
|
|
CDFT-CI couplings
|
|
1
|
863
|
December 8, 2023
|
|
Meaning of quadrupole field components in $multipole_field
|
|
3
|
1639
|
December 8, 2023
|
|
What is included in the optical rotation tensor?
|
|
0
|
809
|
December 8, 2023
|
|
Facing problem with Imaginary frequency
|
|
4
|
2008
|
November 23, 2023
|