! ! this external basis set file was downloaded from www.somewhereville.com ! ! any questions, contact Damian Allis at damian@somewhereville.com ! $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT $END $BASIS EXTFIL=.TRUE. GBASIS=STO2GBAS $END $CONTRL NZVAR=1 $END $ZMAT IZMAT(1)=1,1,2 $END $DATA COMMENT: HF Z-matrix with mixed basis sets C1 H F 1 HFDist HFDist=1.5424304 $END ! ! Note on the rungms setup. ! ! edit the EXTBAS line in the rungms file from /dev/null ! to the location of the external basis set file. If the ! file is in the same directory as GAMESS, then just use ! ./EXTFILE.txt. ! ! set echo ! setenv ERICFMT ./ericfmt.dat ! setenv IRCDATA ./$JOB.irc ! setenv INPUT $SCR/$JOB.F05 ! setenv PUNCH ./$JOB.dat ! change-> setenv EXTBAS /dev/null ! to this-> setenv EXTBAS ./EXTFILE.txt ! setenv AOINTS $SCR/$JOB.F08 ! ! ! ! The external basis set file EXTFILE.txt is below. Remove each "!" ! !H STO2GBAS ! S 2 ! 1 1.309756377 0.4301284980 ! 2 0.2331359740 0.6789135310 ! !F STO2GBAS ! S 2 ! 1 63.73520200 0.4301280000 ! 2 11.34483400 0.6789140000 ! L 2 ! 1 2.498548000 0.4947200000E-01 0.5115410000 ! 2 0.6336980000 0.9637820000 0.6128200000 ! !H 321GBASI ! S 2 ! 1 5.447178000 0.1562850000 ! 2 0.8245470000 0.9046910000 ! S 1 ! 1 0.1831920000 1.000000000 ! !F 321GBASI ! S 3 ! 1 413.8010000 0.5854830000E-01 ! 2 62.24460000 0.3493080000 ! 3 13.43400000 0.7096320000 ! L 2 ! 1 9.777590000 -0.4073270000 0.2466800000 ! 2 2.086170000 1.223140000 0.8523210000 ! L 1 ! 1 0.4823830000 1.000000000 1.000000000 ! !