|
TDKS job with two input pulses?
|
|
3
|
424
|
February 17, 2022
|
|
Convergence Failure in Constrained Optimization
|
|
7
|
787
|
February 17, 2022
|
|
ADC(2) NAC and transition dipole moments
|
|
3
|
719
|
February 14, 2022
|
|
Problem in QMMM energy and gradient, when calculating fused cyclopropane
|
|
1
|
383
|
February 14, 2022
|
|
FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
|
|
7
|
1807
|
February 8, 2022
|
|
Bonded ALMO-EDA jobs failing at last step
|
|
3
|
846
|
February 6, 2022
|
|
I wander and lost around EOM calculation
|
|
3
|
780
|
February 6, 2022
|
|
Why was GPU not used for this calculation?
|
|
4
|
713
|
January 31, 2022
|
|
Outputs for examples are missing
|
|
2
|
443
|
January 31, 2022
|
|
Webinar 60 by Diptarka Hait: Orbital Optimized Density Functional Theory for Electronic Excited States
|
|
0
|
567
|
January 26, 2022
|
|
AIFDEM calculations
|
|
4
|
459
|
January 26, 2022
|
|
Coupling for electron transfer (two monoatomic ions)
|
|
3
|
411
|
January 25, 2022
|
|
AIFDEM triplet state
|
|
6
|
706
|
January 22, 2022
|
|
Gradient and Hessian printing on S0
|
|
2
|
580
|
January 20, 2022
|
|
Non-adiabatic coupling calculation
|
|
1
|
711
|
January 19, 2022
|
|
Silent installation
|
|
1
|
452
|
January 17, 2022
|
|
Print gradient information in SP
|
|
1
|
676
|
January 15, 2022
|
|
MECI energy convergence
|
|
2
|
617
|
January 13, 2022
|
|
Fatal error Q-Chem 5.4.2
|
|
7
|
896
|
January 11, 2022
|
|
QM/MM for large zeolite cluster
|
|
2
|
531
|
January 11, 2022
|
|
Two link atoms in QCHEM/CHARMM QM/MM
|
|
1
|
485
|
January 10, 2022
|
|
Why qchem stop without any error or tip?
|
|
1
|
859
|
January 8, 2022
|
|
Trying to Match QCHEM Settings to Gaussian16 Settings
|
|
2
|
1348
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
|
|
1
|
499
|
January 7, 2022
|
|
Printing CC kinetic energy
|
|
2
|
434
|
January 4, 2022
|
|
Keep 2 bond lengths the same
|
|
5
|
707
|
January 3, 2022
|
|
Qchem fatal error
|
|
7
|
2579
|
January 2, 2022
|
|
Q-Chem 5.4.2 and BrianQC 1.2.1 wall clock time discrepancy
|
|
1
|
590
|
December 28, 2021
|
|
QCHEM/CHARMM QM?MM Link atom
|
|
3
|
614
|
December 27, 2021
|
|
Units for Gradient of the state energy in force calculation
|
|
1
|
945
|
December 26, 2021
|