************************************************************************ Singlet ROHF in G9X and GENNBO ************************************************************************ In SUBROUTINE FEAOIN, just after the input that sets ROHF (near line 270 in the G98DRV section), the OPEN variable should be set .TRUE. whenever ROHF is .TRUE., as shown in the following: * IF(IROHF.EQ.1) ROHF = .TRUE. G98DRV * IF(IROHF.EQ.2) ROHF = .TRUE. G98DRV * IF(ROHF) OPEN = .TRUE G98DRV * IF(IROHF.EQ.3) MCSCF = .TRUE. G98DRV The corresponding change in the GENNBO version (near line 45 in the GENDRV section) should be made as follows: * IF(ICORE(II).EQ.1) ROHF = .TRUE. GENDRV * IF(ROHF) OPEN = .TRUE. GENDRV * II = II + 1 GENDRV * UHF = .FALSE. GENDRV This change may also affect analysis of GVB and other methods that employ the ROHF link. (The OPEN keyword is automatically set .TRUE. for other spin multiplicities, so only singlet ROHF jobs are affected.) ************************************************************************