Dear Users,
I did a NEVPT2 calculation with with 14 active space orbitals with Dalton 2011 but I got an error:
**********************************************************************
* SC and PC NEVPT2 Calculation *
**********************************************************************
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Fri Jul 18 09:20:37 2014
Host name : tan
MPI node no.: 0
Reason: givepos: arg of npos too large
>>>> Total CPU time used in DALTON: 27 minutes 15 seconds
>>>> Total wall time used in DALTON: 27 minutes 27 seconds
QTRACE dump of internal trace stack
========================
level module
========================
5 koopro4
4 SIRCTL
3 SIRIUS
2 DALTON
1 DALTON main
========================
My input is:
**DALTON INPUT
.DOUGLAS-KROLL
.RUN WAVE FUNCTION
**WAVE FUNCTIONS
.MCSCF
.NEVPT2
*ORBITAL INPUT
.PUNCHOUTPUTORBITALS
.MOSTART
FORM18
*CONFIGURATION INPUT
.SYMMETRY
2
.SPIN MUL
4
.INACTIVE
10 3 7 1
.ELECTRONS
15
.CAS SPACE
6 3 3 2
*OPTIMIZATION
.MAX MACRO ITERATIONS
90
.MAX MICRO ITERATIONS
90
*NEVPT2
.THRESHOLD
0.D0
.FROZEN
7 2 5 1
*PRINT LEVELS
.PRINTLEVELS
0 11
**END OF DALTON INPUT
I think the problem is that active space for NEVPT2 is limited to 14 in DALTON. So do you know anyway to get over it?
Kindest regards,
Van Tan Tran
nevpt2 fails with 14 active space orbitals
-
- Posts: 2
- Joined: 18 Jul 2014, 03:29
- First name(s): tran
- Middle name(s): van
- Last name(s): tan
- Affiliation: PhD
- Country: Viet Nam
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