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OPA spectra calculation with VG approximation
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|
3
|
624
|
March 7, 2024
|
|
Proton transfer in DNA
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|
0
|
572
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
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7
|
3783
|
March 7, 2024
|
|
Constrained DFT - CI
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1
|
548
|
March 6, 2024
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How can I define BASIS2 for metal atoms?
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3
|
987
|
March 6, 2024
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Dyson orbital of pyrazine
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6
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1246
|
March 5, 2024
|
|
Imaginary modes, CPCM
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6
|
1423
|
March 4, 2024
|
|
SCF failed to converge in RAS-2SF
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3
|
834
|
March 4, 2024
|
|
fc-CVS EOM-CCSD near-zero transition
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8
|
1352
|
March 4, 2024
|
|
Failed to restart to a variational PP job
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|
7
|
1015
|
February 29, 2024
|
|
Simple undergrad teaching tools
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|
1
|
652
|
February 27, 2024
|
|
Running calculations with PyQChem
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|
1
|
855
|
February 23, 2024
|
|
Excited state optimization and charge transfer stare
|
|
3
|
1495
|
February 23, 2024
|
|
Error in TD-DFT optimization using STATE_FOLLOW
|
|
5
|
1467
|
February 23, 2024
|
|
Unit of harmonic constant in atomic confining potentials method
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|
2
|
598
|
February 20, 2024
|
|
RAS-2SF calculations for 3 fragments
|
|
0
|
711
|
February 19, 2024
|
|
Spin Flip TDDFT based on ROKS
|
|
2
|
847
|
February 13, 2024
|
|
Regarding change in spin densities derived from CDFT guess
|
|
1
|
545
|
February 6, 2024
|
|
TDDFT S0/T MECP optimization
|
|
3
|
680
|
February 6, 2024
|
|
Generate .fchk file after the completion of job
|
|
1
|
616
|
January 31, 2024
|
|
Using Qchem files with Gaussian
|
|
3
|
1280
|
January 31, 2024
|
|
Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
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|
11
|
3825
|
January 27, 2024
|
|
Identify type of interactions from NCI plots
|
|
1
|
676
|
January 25, 2024
|
|
Why Q-chem does not consider FOLLOW_OVERLAP setting
|
|
1
|
643
|
January 21, 2024
|
|
TDDFT Optimization using M06-2X
|
|
4
|
3318
|
January 21, 2024
|
|
How to restart a TD ADC(2) calculation
|
|
1
|
853
|
January 19, 2024
|
|
Documentation of SOC for EOM-CC
|
|
10
|
1332
|
January 19, 2024
|
|
Charge/Spin combination error CDFT-CI
|
|
3
|
792
|
January 12, 2024
|
|
Strange Phenomenon for Geometry Optimization
|
|
9
|
974
|
January 12, 2024
|
|
Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
|
|
5
|
1285
|
January 10, 2024
|