|
CMIRS / ISOSVP unexpected behavior
|
|
6
|
793
|
November 22, 2022
|
|
Dispersion for Hartree Fock
|
|
4
|
658
|
November 22, 2022
|
|
Having troubles in configuring remote servers for IQmol
|
|
3
|
941
|
November 21, 2022
|
|
Matching SCF energies in QChem and Gaussian
|
|
2
|
1020
|
November 21, 2022
|
|
States for CDFT-CI
|
|
2
|
807
|
November 19, 2022
|
|
How to output electrostatic moments?
|
|
3
|
1249
|
November 19, 2022
|
|
Dipole matrix for AO basis
|
|
3
|
1552
|
November 19, 2022
|
|
Large system/ low cost methods for bond breaking
|
|
3
|
480
|
November 18, 2022
|
|
Symmetry of normal modes
|
|
1
|
553
|
November 15, 2022
|
|
Memory And Server Configuration
|
|
0
|
396
|
November 14, 2022
|
|
Frequency Problem
|
|
4
|
639
|
November 12, 2022
|
|
Cannot generate internal coordinates for geometry optimization
|
|
13
|
1027
|
November 10, 2022
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
|
|
2
|
1183
|
November 10, 2022
|
|
Not clear about solvent_data file as an input of SMD model
|
|
5
|
950
|
November 4, 2022
|
|
Partial geom opt of a linear combination of distances
|
|
5
|
602
|
November 4, 2022
|
|
EOM-EA-CCSD Calculations Being Cut Off
|
|
3
|
810
|
November 2, 2022
|
|
IRC calculation out file
|
|
2
|
720
|
October 23, 2022
|
|
Intermolecular interaction energy using midbond functions
|
|
6
|
642
|
October 23, 2022
|
|
CIS roots changing order during optimization
|
|
3
|
545
|
October 21, 2022
|
|
Restarting PES scan
|
|
2
|
615
|
October 19, 2022
|
|
Using pyscf molecular coefficients as input
|
|
1
|
886
|
October 17, 2022
|
|
MEM_STATIC capped in 6.0.1
|
|
2
|
494
|
October 15, 2022
|
|
MECP by considering spin orbit coupling
|
|
0
|
490
|
October 15, 2022
|
|
No S1 state for benzene when EOM-CCSD is used without symmetry
|
|
2
|
650
|
October 15, 2022
|
|
How to obtain properties related to simulation time in RT-TDDFT job
|
|
1
|
593
|
October 13, 2022
|
|
Non-Iterative Triples Corrections to EOM-CCSD in 5.1 version
|
|
7
|
560
|
October 12, 2022
|
|
Fatal error in newfileman.c
|
|
6
|
1763
|
October 11, 2022
|
|
Weird Behavior with New Geometry Optimizer
|
|
1
|
573
|
October 11, 2022
|
|
How to output the contributions of the couplings when calculating triplet excitation energy transfer
|
|
1
|
558
|
October 11, 2022
|
|
Warning while doing SOC
|
|
2
|
653
|
October 11, 2022
|