|
Feeding ezDyson with DFT orbitals
|
|
0
|
372
|
November 6, 2023
|
|
XSAPT for open shell systems?
|
|
1
|
361
|
November 5, 2023
|
|
Weird Results in CDFT-CI
|
|
4
|
387
|
October 31, 2023
|
|
Limited support for analytic Hessians in Q-Chem
|
|
8
|
518
|
October 31, 2023
|
|
TDNonEq keyword
|
|
9
|
471
|
October 30, 2023
|
|
Large changes in excitation energies with EOM-CCSD(ft)
|
|
2
|
399
|
October 30, 2023
|
|
Spin-spin couplings integrals
|
|
0
|
404
|
October 25, 2023
|
|
AIFDEM method for Pt complexes
|
|
4
|
321
|
October 24, 2023
|
|
Error in Partial Hessian Vibrational Analysis
|
|
5
|
522
|
October 22, 2023
|
|
NEO with external_charges
|
|
0
|
382
|
October 19, 2023
|
|
Spin-orbit corrected EOM-CCSD energies
|
|
4
|
436
|
October 19, 2023
|
|
Q-Chem Error using aug-ANO-pVDZ basis set
|
|
3
|
454
|
October 15, 2023
|
|
RAS-2SF convergence problem
|
|
10
|
658
|
October 15, 2023
|
|
Maximum number of SCF cycles reached for frequency calculation
|
|
1
|
500
|
October 10, 2023
|
|
Cannot disable emprical scalings in OOMP2 calculation
|
|
2
|
453
|
October 7, 2023
|
|
Printing specific COVPs
|
|
2
|
490
|
October 6, 2023
|
|
Derivative of the dipole moment with respect to cartesian coordinates
|
|
2
|
471
|
October 5, 2023
|
|
Problem with output
|
|
1
|
391
|
October 5, 2023
|
|
Permanent dipole moment in Q-Chem and IQmol
|
|
3
|
466
|
October 2, 2023
|
|
NO_REORIENT documentation?
|
|
3
|
470
|
October 1, 2023
|
|
Segmentation fault in JANUS QM/MM TDDFT
|
|
6
|
460
|
September 30, 2023
|
|
Orbitals are losing symmetry during optimization
|
|
3
|
536
|
September 25, 2023
|
|
Is there a default setting for the force of an atom?
|
|
1
|
480
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
|
|
1
|
465
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
|
|
3
|
443
|
September 21, 2023
|
|
Print oscillator strengths from SA-SF-TDDFT
|
|
3
|
524
|
September 16, 2023
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C
|
|
3
|
505
|
September 12, 2023
|
|
Bonded ALMO-EDA functionals and references
|
|
3
|
382
|
September 8, 2023
|
|
Webinar 71 by Mathew Chow: Developing NEO Methods in Q-Chem 6
|
|
0
|
414
|
August 28, 2023
|
|
Multiprocessor, gpu and iqmol
|
|
3
|
512
|
August 28, 2023
|