|
COSMO + oc correction
|
|
3
|
398
|
March 9, 2024
|
|
OPA spectra calculation with VG approximation
|
|
3
|
400
|
March 7, 2024
|
|
Proton transfer in DNA
|
|
0
|
401
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
|
|
7
|
1768
|
March 7, 2024
|
|
Constrained DFT - CI
|
|
1
|
388
|
March 6, 2024
|
|
How can I define BASIS2 for metal atoms?
|
|
3
|
570
|
March 6, 2024
|
|
Dyson orbital of pyrazine
|
|
6
|
837
|
March 5, 2024
|
|
Imaginary modes, CPCM
|
|
6
|
859
|
March 4, 2024
|
|
SCF failed to converge in RAS-2SF
|
|
3
|
562
|
March 4, 2024
|
|
fc-CVS EOM-CCSD near-zero transition
|
|
8
|
705
|
March 4, 2024
|
|
Failed to restart to a variational PP job
|
|
7
|
620
|
February 29, 2024
|
|
Simple undergrad teaching tools
|
|
1
|
411
|
February 27, 2024
|
|
Running calculations with PyQChem
|
|
1
|
551
|
February 23, 2024
|
|
Excited state optimization and charge transfer stare
|
|
3
|
982
|
February 23, 2024
|
|
Error in TD-DFT optimization using STATE_FOLLOW
|
|
5
|
1003
|
February 23, 2024
|
|
Unit of harmonic constant in atomic confining potentials method
|
|
2
|
406
|
February 20, 2024
|
|
RAS-2SF calculations for 3 fragments
|
|
0
|
494
|
February 19, 2024
|
|
Spin Flip TDDFT based on ROKS
|
|
2
|
492
|
February 13, 2024
|
|
Regarding change in spin densities derived from CDFT guess
|
|
1
|
372
|
February 6, 2024
|
|
TDDFT S0/T MECP optimization
|
|
3
|
467
|
February 6, 2024
|
|
Generate .fchk file after the completion of job
|
|
1
|
407
|
January 31, 2024
|
|
Using Qchem files with Gaussian
|
|
3
|
653
|
January 31, 2024
|
|
Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
|
|
11
|
1802
|
January 27, 2024
|
|
Identify type of interactions from NCI plots
|
|
1
|
467
|
January 25, 2024
|
|
Why Q-chem does not consider FOLLOW_OVERLAP setting
|
|
1
|
442
|
January 21, 2024
|
|
TDDFT Optimization using M06-2X
|
|
4
|
1827
|
January 21, 2024
|
|
How to restart a TD ADC(2) calculation
|
|
1
|
590
|
January 19, 2024
|
|
Documentation of SOC for EOM-CC
|
|
10
|
725
|
January 19, 2024
|
|
Charge/Spin combination error CDFT-CI
|
|
3
|
555
|
January 12, 2024
|
|
Strange Phenomenon for Geometry Optimization
|
|
9
|
534
|
January 12, 2024
|