Valentin Monev
vmonev@orgchm.bas.bg
INPUT CARD> $xmcqdpt
INPUT CARD> nstate=3 edshft=0.02 thrgen=1d-12
INPUT CARD> WSTATE(1)=1,-0 AVECOE(1)=1,-0
INPUT CARD> mxtrfr=400 inorb=2 length=600000
INPUT CARD> nstop=1000 maxrow=10000
INPUT CARD> mxbase=10 iselct(1)=4,600000 thrwgt=1d-10
INPUT CARD> $end
INPUT CARD> $mcqfit $end
INPUT CARD> $DATA
INPUT CARD> C21N2H12O4
INPUT CARD>C1
INPUT CARD>CARBON 6.0 -6.310016986 -1.329588892 -0.030615772
INPUT CARD>CARBON 6.0 -7.480113452 -0.565799804 -0.042602961
leads to
##########################
### CAS-CI RESULTS ###
##########################
*** NUMBER OF FILE-READ ***
NREAD = 44
*** CAS-CI ENERGIES ***
ENERGY DIF-ENE DIF-VEC
1 -1210.774076983075 -5.3291D-15 4.1088D-07
2 -1210.529209079967 -1.4388D-13 2.9183D-07
3 -1210.525359216307 1.0658D-14 3.5674D-07
while the same geometry input using coord=zmt
INPUT CARD> $xmcqdpt
INPUT CARD> nstate=3 edshft=0.02 thrgen=1d-12
INPUT CARD> WSTATE(1)=1,-0 AVECOE(1)=1,-0
INPUT CARD> mxtrfr=400 inorb=2 length=600000
INPUT CARD> nstop=1000 maxrow=10000
INPUT CARD> mxbase=10 iselct(1)=4,600000 thrwgt=1d-10
INPUT CARD> $end
INPUT CARD> $mcqfit $end
INPUT CARD> $DATA
INPUT CARD> bop c casrrr_1.out optimized geometry
INPUT CARD>C1
INPUT CARD> C
INPUT CARD> C 1 1.3973701
INPUT CARD> C 2 1.3976263 1 121.5816972
leads to
##########################
### CAS-CI RESULTS ###
##########################
*** NUMBER OF FILE-READ ***
NREAD = 86
*** CAS-CI ENERGIES ***
ENERGY DIF-ENE DIF-VEC
1 -1168.289499469655 2.8422D-14 9.3719D-08
2 -1168.201261449938 -8.8818D-13 9.0437D-07
3 -1168.192623942858 2.1316D-14 4.9101D-07
Please comment.
Valentin