CVS_IP_ALPHA/BETA keyword seems missing

Questions
#1

Hello,

QChem 5.4. Manual mentions the possibility of selectively exciting alpha electrons (as opposed to beta, excited by CVS_IP_STATES by default). However, after trying to specify CVS_IP_ALPHA 1, I get the following error

Problem with processed rem input line:
CVS_IP_ALPHA 1
CVS_IP_ALPHA (rem variable) is not correct.
Please make sure the variable is legal and the spelling is correct.
Q-Chem fatal error occurred in module qparser/new_read_rem.C, line 431:
Illegal rem input in read_rem

Was the keyword removed or renamed? Or am I doing something wrong? Thanks in advance.

P.S. Running qchem 5.4.0

#2

That $rem variable is accepted now (pre-release version of Q-Chem 6). Can you try CVS_EOM_IP_ALPHA instead? In the latest code, those are aliased to the same thing and that alas was added in June 2021, in between 5.4.0 and 5.4.1 releases.

1 Like
#3

It works indeed. Thank you!

#4

Great. It looks like those two keywords are synonymous in versions later than 5.4.0.