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Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
482
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
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3
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560
|
March 11, 2024
|
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COSMO + oc correction
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3
|
403
|
March 9, 2024
|
|
OPA spectra calculation with VG approximation
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3
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409
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March 7, 2024
|
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Proton transfer in DNA
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0
|
407
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
|
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7
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1809
|
March 7, 2024
|
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Constrained DFT - CI
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1
|
392
|
March 6, 2024
|
|
Imaginary modes, CPCM
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6
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871
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March 4, 2024
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SCF failed to converge in RAS-2SF
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3
|
566
|
March 4, 2024
|
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fc-CVS EOM-CCSD near-zero transition
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8
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720
|
March 4, 2024
|
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Failed to restart to a variational PP job
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7
|
629
|
February 29, 2024
|
|
Simple undergrad teaching tools
|
|
1
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417
|
February 27, 2024
|
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Excited state optimization and charge transfer stare
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3
|
997
|
February 23, 2024
|
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Error in TD-DFT optimization using STATE_FOLLOW
|
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5
|
1012
|
February 23, 2024
|
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Unit of harmonic constant in atomic confining potentials method
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2
|
415
|
February 20, 2024
|
|
RAS-2SF calculations for 3 fragments
|
|
0
|
500
|
February 19, 2024
|
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Spin Flip TDDFT based on ROKS
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|
2
|
506
|
February 13, 2024
|
|
Regarding change in spin densities derived from CDFT guess
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|
1
|
382
|
February 6, 2024
|
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TDDFT S0/T MECP optimization
|
|
3
|
475
|
February 6, 2024
|
|
Generate .fchk file after the completion of job
|
|
1
|
416
|
January 31, 2024
|
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Using Qchem files with Gaussian
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|
3
|
666
|
January 31, 2024
|
|
Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
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|
11
|
1843
|
January 27, 2024
|
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Identify type of interactions from NCI plots
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|
1
|
477
|
January 25, 2024
|
|
Why Q-chem does not consider FOLLOW_OVERLAP setting
|
|
1
|
452
|
January 21, 2024
|
|
TDDFT Optimization using M06-2X
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4
|
1865
|
January 21, 2024
|
|
How to restart a TD ADC(2) calculation
|
|
1
|
601
|
January 19, 2024
|
|
Documentation of SOC for EOM-CC
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|
10
|
736
|
January 19, 2024
|
|
Charge/Spin combination error CDFT-CI
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|
3
|
561
|
January 12, 2024
|
|
Strange Phenomenon for Geometry Optimization
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|
9
|
541
|
January 12, 2024
|
|
Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
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|
5
|
906
|
January 10, 2024
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