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12
CALCULATING THE 1 A1 STATES OF H2 O
36
re-ordered sequence numbers, allowing for the effective removal of the two a1 orbitals, are 3, 24,
18 and 5 respectively. To perform a three-root 8-electron valence-CI calculation, based on the
SCF configurations of the ground and excited Rydberg states, involving the single excitations
(1b1 to 2b1 ) and (3a1 to 4a1 ) would require the following CONF data:
CONF
0
2 2 3
2 17 18
1 2
1
1 2
17
17
23
23
23
The following data will perform this three root-CI, where
• the SCF computation is BYPASS’ed;
• both CORE and DISCard are specified on the TRAN data line flagging the freezing and
discarding of the two a1 MOs;
• the default sub-module specifications are in effect, with no specific need to reference
ADAPT, CI or DIAG activity; we also assume that the TABLE data set is available to the
job;
• the ROOT directive is specifying selection with respect to the first 3 roots of the zero
order problem, which we assume will correspond to the states of interest.
RESTART NEW
TITLE
****
H2O TZVP + DIFFUSE S,P TABLE-CI 3M/3R*
SUPER OFF NOSYM
BYPASS SCF
ZMAT ANGSTROM
O
H 1 0.951
H 1 0.951 2 104.5
END
BASIS
TZVP O
TZVP H
S O
1.0 0.02
P O
1.0 0.02
END
RUNTYPE CI
MRDCI
TRAN CORE DISC
1 0 0 0
1
1 0 0 0
18
SELECT
CONF
0
1 2 17 23