CCL: erro sac-ci
- From: "liu junjun" <ljjlp03-x-gmail.com>
- Subject: CCL: erro sac-ci
- Date: Tue, 20 Mar 2007 17:17:15 +0800
Sent to CCL by: "liu junjun" [ljjlp03{}gmail.com]
Dear everybody,
I want to calcaulted the vib freq of excited states by using SAC-CI
methods, the following is keywords input
# SAC-CI=(CationDoublet=(Nstate=(0,0,1,0)),
TargetState=(SpinState=CationDoublet,Symmetry=3,Root=1))/D95* freq
but the calculation always be abnormally terminated with the following error:
== States to be calculated ==
A
SINGLET Yes
TRIPLET No
IONIZED Yes
ANIONIZED No
== Input data for perturbation selection ==
SINGLET STATE
Number of States Singlet =( 1)
Perturbation selection for reference states.
Threshold for perturbation selection of linked operator # LevelThree #
EThreS2 (Lambda_G)= 0.100D-05(au) EThreR2 (Lambda_E)= 0.100D-06(au)
IONIZED STATE
Number of States CationDoublet=( 0)
Perturbation selection for reference states.
Threshold for perturbation selection of linked operator # LevelThree #
EThreR2 (Lambda_E)= 0.100D-06(au)
*****************************
SINGLET STATE
*****************************
---------------------------------------------------------
LINKED OPERATORS FOR SAC: SYMMETRY = A GROUND STATE
SELECTION SINGLE DOUBLE TOTAL
BEFORE 156 12246 12402
AFTER 156 2839 2996
*****************************
IONIZED STATE
*****************************
Bad length for file.
FileIO: IOper= 1 IFilNo(1)=-24510 Len= 0 IPos= 0
Q= 548682050368
dumping /fiocom/, unit = 1 NFiles = 72 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 2881536 FType=2 FMxFil=10000
In addition, who can give me some example to optimized the ground
states by SAC-Ci.
Anyone can give me some advices, thanks very much.