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Proton transfer in DNA
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|
0
|
353
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
|
|
7
|
1364
|
March 7, 2024
|
|
Constrained DFT - CI
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|
1
|
352
|
March 6, 2024
|
|
Imaginary modes, CPCM
|
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6
|
715
|
March 4, 2024
|
|
SCF failed to converge in RAS-2SF
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3
|
504
|
March 4, 2024
|
|
fc-CVS EOM-CCSD near-zero transition
|
|
8
|
595
|
March 4, 2024
|
|
Failed to restart to a variational PP job
|
|
7
|
555
|
February 29, 2024
|
|
Simple undergrad teaching tools
|
|
1
|
362
|
February 27, 2024
|
|
Excited state optimization and charge transfer stare
|
|
3
|
851
|
February 23, 2024
|
|
Error in TD-DFT optimization using STATE_FOLLOW
|
|
5
|
916
|
February 23, 2024
|
|
Unit of harmonic constant in atomic confining potentials method
|
|
2
|
367
|
February 20, 2024
|
|
RAS-2SF calculations for 3 fragments
|
|
0
|
440
|
February 19, 2024
|
|
Spin Flip TDDFT based on ROKS
|
|
2
|
414
|
February 13, 2024
|
|
Regarding change in spin densities derived from CDFT guess
|
|
1
|
332
|
February 6, 2024
|
|
TDDFT S0/T MECP optimization
|
|
3
|
412
|
February 6, 2024
|
|
Generate .fchk file after the completion of job
|
|
1
|
359
|
January 31, 2024
|
|
Using Qchem files with Gaussian
|
|
3
|
513
|
January 31, 2024
|
|
Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
|
|
11
|
1495
|
January 27, 2024
|
|
Identify type of interactions from NCI plots
|
|
1
|
408
|
January 25, 2024
|
|
Why Q-chem does not consider FOLLOW_OVERLAP setting
|
|
1
|
391
|
January 21, 2024
|
|
TDDFT Optimization using M06-2X
|
|
4
|
1514
|
January 21, 2024
|
|
How to restart a TD ADC(2) calculation
|
|
1
|
525
|
January 19, 2024
|
|
Documentation of SOC for EOM-CC
|
|
10
|
620
|
January 19, 2024
|
|
Charge/Spin combination error CDFT-CI
|
|
3
|
490
|
January 12, 2024
|
|
Strange Phenomenon for Geometry Optimization
|
|
9
|
474
|
January 12, 2024
|
|
Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
|
|
5
|
754
|
January 10, 2024
|
|
Anharmonic freq
|
|
5
|
549
|
January 5, 2024
|
|
MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
|
|
14
|
692
|
January 5, 2024
|
|
FODFT run failure
|
|
2
|
422
|
December 22, 2023
|
|
Optimise in the prescence of an electric field
|
|
2
|
527
|
December 22, 2023
|