Molcas Forum

southgate

Member

Registered: 2024-07-10

Posts: 1

Issue with vibrot Module in OpenMolcas

Hello,

I am currently using OpenMolcas and have encountered an issue with the vibrot module. Below, I provide the details of the input file and the error message.

Input File:
&VIBROT
RoVibrational spectrum
Title =tpssh/sarc-dkh curve for Ac_2
Atoms = 0 Ac 0 Ac   
Potential
5    51344.11366
4.9    51344.11174
4.8    51344.10966
4.7    51344.10743
4.6    51344.10507
4.5    51344.10260
4.4    51344.10021
4.3    51344.09798
4.2    51344.09601
4.1    51344.09437
4    51344.09320
3.9    51344.09264
3.8    51344.09284
3.7    51344.09401
3.6    51344.09638
3.5    51344.10023
3.4    51344.10583
3.3    51344.11352
3.2    51344.09743
3.1    51344.09696
3    51344.10540
2.9    51344.11719
2.8    51344.13313
2.7    51344.15457
2.6    51344.15635
2.5    51344.19087
2.4    51344.23584
2.3    51344.30057
2.2    51344.39391
2.1    51344.52689
2    51344.71445
DistUnit = Angstrom
Plot = 1.0 10.0 0.1
VIBRational = 3
ROTAtional = 0 3
Grid  = 300
Range = 2.0 5.0
PRWF

When I run the vibrot module, I receive the following error message:
[ process      0]: xquit (rc =    112): _INPUT_ERROR_
I have checked my input file multiple times, but I am unable to determine the cause of the issue.
The specific command I used to run the vibrot module is pymolcas Ac-2vib.txt > Ac-2vib.out.
I would greatly appreciate any assistance or suggestions on how to resolve this issue.

Thank you in advance for your help!

Best regards,
southgate