Input preparation of single-point energy calculation using SAC-CI with 6-3111+G(d,p) of small molecule.
Electron attachment
Input file for Anion doublet state ( 1 electron lost ) at exited state.
%chk=/temp/admin/test_reactant_sacci_631g+d.chk
%mem=32Gb
%nprocs=16
#p SAC-CI(SD-R,Direct,AnionDoublet(Nstate=2)
MaxR2OP=400000)/6-311+G(d,p) RHF CPHF=Canonical
Title : Comment
+1,1
C 2.07590464 0.83807437 1.19631256
C 2.81823679 1.14708900 -0.11365721
C 2.19985704 0.36467912 -1.27995158
C 2.30224705 -1.15032625 -1.03669527
C 1.95593484 -1.52848994 0.38314930
.
.
.
molecule specification
.
.
.
Electron ionization
Input file for Cation doublet state ( 1 electron gain ) at exited state.
%chk=/temp/admin/test_reactant_sacci_631g+d.chk
%mem=32Gb
%nprocs=16
#p SAC-CI(SD-R,Direct,CationDoublet(Nstate=2)
MaxR2OP=400000)/6-311+G(d,p) RHF CPHF=Canonical
Title : Comment
+1,1
C 2.07590464 0.83807437 1.19631256
C 2.81823679 1.14708900 -0.11365721
C 2.19985704 0.36467912 -1.27995158
C 2.30224705 -1.15032625 -1.03669527
C 1.95593484 -1.52848994 0.38314930
.
.
.
molecule specification
.
.
.
For example, the electronic properties of molecular for the neutral state are
Total charge = 0
Multiplicity = 2
*Doublet state has 1 lone electron. When the calculation is completed, transform *chk to *fchk using formchk command. Disk space should have enough because the scratch file from SAC-CI calculation is quite large.
Rangsiman Ketkaew