Molcas Forum

shuyunZhang

Member

Registered: 2022-03-23

Posts: 6

Molden file generation issues and free radical setup

I ran into two problems in the calculation. One was that I calculated the excited state according to the following input, but it did not produce the molden file properly.

/*casscf and caspt2 for the uranyl nitrate*/ 
&GATEWAY
coord
17
uono
 U                  0.00004300   -0.00002000   -0.00004100
 O                 -0.00021000    0.13039700    1.76060800
 O                  0.00031200   -0.13042500   -1.76067700
 O                 -0.00023400    2.53594300   -0.13642000
 H                  0.78585600    2.93912400    0.26945400
 O                  0.00003600   -2.53620700    0.13620600
 H                 -0.78652300   -2.93959100   -0.26854200
 H                 -0.78740900    2.93853100    0.26796000
 H                  0.78671800   -2.93933700   -0.26856200
 N                 -2.92988600    0.00001900    0.00005400
 N                  2.92983300    0.00014800    0.00017200
 O                 -2.22527900    1.07926400   -0.03775800
 O                 -4.13414400    0.00011800    0.00036700
 O                 -2.22540700   -1.07928400    0.03749200
 O                  2.22515300    1.07933900   -0.03762100
 O                  4.13408300    0.00030800    0.00026100
 O                  2.22541600   -1.07920600    0.03777300
Basis
O.6-31G*,H.6-31G*,N.6-31G*,U.ECP.Stoll.12s11p10d8f.8s7p6d4f.32e-SOC.
group=C1
>>>> Do While <<<<
&SEWARD
&SCF
&RASSCF
LUMORB
spin=1
NACTEL=10 0 0
INACTIVE=90
Ras2=8
Ciroot=10 10 1
&CASPT2
Multistate=10 1 2 3 4 5 6 7 8 9 10
&GRID_IT
All
&SLAPAF
>>>> EndDo <<<<

The second one is, if I want to calculate the free radical state of a complex, how do I write the input file.