RASSCF

Posted by ABID on September 07, 2014 at 12:51:28:

Dear All
I am performing rasscf as
&GATEWAY
coord
abc.xyz
basis=CC-PVTZ
group
nosym
&SEWARD
&SCF
&RASSCF
Spin
1
inactive
8
Ras3
8
Ras2
0
Ras1
1
Nactel
16 2 2
LUMOrb
LEVSHft=1.5
CIroot
15 15 1
Alter
1
1 2 9
SUPSYm
4
1 1
1 2
1 3
1 4
I am facing very strange problem. I got a ground state with excitations as:
printout of CI-coefficients larger than 0.05 for root 1
energy= -207.864218
conf/sym 1111111111111111 Coeff Weight
1 2222222200000000 0.69552 0.48375
2 2222222ud0000000 -0.33316 0.11099
7 2222222u00000d00 0.37401 0.13988
Can any one suggest the solution

Follow Ups:

Re: RASSCF Steven Vancoillie 13:06:57 1/09/15 (0)
SCF ABID 12:06:45 10/29/14 (1)
- Re: SCF Steven Vancoillie 13:03:56 1/09/15 (0)

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if B is 1s22s22p1, what is Li?

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Comments:
: Dear All : I am performing rasscf as : &GATEWAY : coord : abc.xyz : basis=CC-PVTZ : group : nosym : &SEWARD : &SCF : &RASSCF : Spin : 1 : inactive : 8 : Ras3 : 8 : Ras2 : 0 : Ras1 : 1 : Nactel : 16 2 2 : LUMOrb : LEVSHft=1.5 : CIroot : 15 15 1 : Alter : 1 : 1 2 9 : SUPSYm : 4 : 1 1 : 1 2 : 1 3 : 1 4 : I am facing very strange problem. I got a ground state with excitations as: : printout of CI-coefficients larger than 0.05 for root 1 : energy= -207.864218 : conf/sym 1111111111111111 Coeff Weight : 1 2222222200000000 0.69552 0.48375 : 2 2222222ud0000000 -0.33316 0.11099 : 7 2222222u00000d00 0.37401 0.13988 : Can any one suggest the solution

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