Default Changes And Printing Changes Log for Q-Chem 6.2
This log is intended to serve as a resource for upgrading users who use scripts and parsers to submit jobs and collect data from Q-Chem output files, for example in the case of high-throughput calculation workflows. It provides more details on printing changes and default changes that could potentially affect these users. This log is still experimental, so improvements and suggestions are welcome.
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Q-Chem 6.2.2 Release
November 21, 2024
Changes to keywords:
Renamed keyword TdNonEq to Td_CEq_NonEq
This was changed to remove ambiguity in the previous keyword, and clarify that it is specifically for applying the constrained equilibrium principle in nonequilibrium solvation. This keyword will need to be replaced in any automatic input generation scripts.
Changes to default behavior:
SYM_IGNORE keyword is now correctly set to TRUE if NO_REORIENT=TRUE was requested
This removes the need to turn off symmetry and reorientation separately; symmetry should be ignored if reorientation is turned off, and this removes any potential confusion. We do not anticipate that this will affect any users. A warning message is also printed:
User has disabled the Standard Nuclear Orientation. Turning symmetry off.
Changes to printing behavior:
Re-enabled increasing orbital printing precision via ORBITAL_ENERGY_PREC
This re-enables user control of molecular orbital printing precision via the ORBITAL_ENERGY_PREC keyword. Users should be aware that this keyword is now available for use.
Increased orbital printing precision by default for large systems
Previously, when running a large system, orbital energies would be printed according to the ORBITAL_ENERGY_PREC keyword, even if the orbital energies were too large to be printed properly (these energies would be printed as "********"). Now, the orbital energy precision is increased for large systems to allow the largest orbital energy to be printed properly, regardless of user settings. This could cause problems for users who assume a particular format or number of characters when parsing their orbital energy section; the parser script in these cases will need to be modified.
Increased default printing threshold (CIS_AMPL_PRINT) to 15 for AIMD jobs with state analysis
This will remove printing for CIS and TDDFT amplitudes that have a small |xia| or |yia| when running AIMD jobs with state analysis. To restore the previous behavior, which was to print all of the amplitudes, set CIS_AMPL_PRINT = 0.
Corrected printing typo in wGDD
This corrects a typo in the printed wGDD tuning parameter. The correction is as follows, where w is the tuning parameter value:
Q-Chem 6.2.1:
** Tuning based on GDD scheme: w = %d / 100 bohr^(-1) **
Q-Chem 6.2.2:
** Tuning based on GDD scheme: w = ( %d / 1000 ) bohr^(-1) **