Re: forbidden words in MOLCAS input

Posted by Valera Veryazov on November 19, 2009 at 22:26:24:

In Reply to: forbidden words in MOLCAS input posted by Grigory Shamov on November 19, 2009 at 21:55:08:

Yes, it is a feature.
Comment line in XYZ files in molcas is actually a command. You can alter bohr and angstrom,
or trans-late or rotate coordinates. The later is convenient, since you can have more than one 'COORD' section, and you can move one fragment just by using this 'comment' line.
The syntax is (to move CO to Y direction by 1A):

COORD
2
trans 0.0 1.0 0.0
C 0 0 0
O 1.5 0 0

or, you even can write something like:
>>foreach XX in ( 1.0, 2.0, 3.0 )
>>foreach YY in ( 1.0, 2.0, 3.0 )
>>foreach ZZ in ( 1.0, 2.0, 3.0 )
&GATEWAY
COORD=ethanol.xyz
COORD
3
trans $XX $YY $ZZ
O 0 0 0
H 1 0 0
H 0 1 0
basis=sto-3g

/Valera

Follow Ups:

Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Yes, it is a feature. : Comment line in XYZ files in molcas is actually a command. You can alter bohr and angstrom, : or trans-late or rotate coordinates. The later is convenient, since you can have more than one 'COORD' section, and you can move one fragment just by using this 'comment' line. : The syntax is (to move CO to Y direction by 1A): : COORD : 2 : trans 0.0 1.0 0.0 : C 0 0 0 : O 1.5 0 0 : : or, you even can write something like: : >>foreach XX in ( 1.0, 2.0, 3.0 ) : >>foreach YY in ( 1.0, 2.0, 3.0 ) : >>foreach ZZ in ( 1.0, 2.0, 3.0 ) : &GATEWAY : COORD=ethanol.xyz : COORD : 3 : trans $XX $YY $ZZ : O 0 0 0 : H 1 0 0 : H 0 1 0 : basis=sto-3g : /Valera

[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]