Molcas Forum

satyam1234

Member

Registered: 2025-05-12

Posts: 1

ALASKA NAC Error

Dear Developer:

I am getting a convergence problem in the MCLR module of SA-CASSCF part of NAC calculation. The default value in 200. How to increase iteration in the MCLR module in the ALASKA block. Here is my input:

&GATEWAY
Coord=openmolcas.xyz
Basis=cc-pvdz
Group=NoSymm
RICD

&SEWARD
DoAnalytical 

&RASSCF
FileOrb = $CurrDir/openmolcas.RasOrb
Spin=1
Nactel=10
Inactive=7
Ras2 = 8
CiRoot = 7 7 1

&CASPT2
 XMultistate = 7 1 2 3 4 5 6 7
 Imagin = 0.2
 IPEA = 0.0  

GRDT

&ALASKA
Root = 3
PNEW

&ALASKA
NAC = 2 1
Iterations = 500

&ALASKA
NAC = 3 1

&ALASKA
NAC = 3 2

&ALASKA
NAC = 4 1

&ALASKA
NAC = 4 2

&ALASKA
NAC = 4 3

&ALASKA
NAC = 5 1

&ALASKA
NAC = 5 2

&ALASKA
NAC = 5 3

&ALASKA
NAC = 5 4

&ALASKA
NAC = 6 1

&ALASKA
NAC = 6 2

&ALASKA
NAC = 6 3

&ALASKA
NAC = 6 4

&ALASKA
NAC = 6 5

&ALASKA
NAC = 7 1

&ALASKA
NAC = 7 2

&ALASKA
NAC = 7 3

&ALASKA
NAC = 7 4

&ALASKA
NAC = 7 5

&ALASKA
NAC = 7 6

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,107

Re: ALASKA NAC Error

You have to call MCLR explicitly:

&MCLR
NAC = 2 1
Iterations = 500

&ALASKA
NAC = 2 1