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--- pes_generators [2025/05/22 09:59] – rauhut
+++ pes_generators [2025/05/22 10:32] (current) – rauhut
@@ Line 143: / Line 143: @@
 vci,pot=poly,version=4,ndimpol=3,info=1
 </code>
+A calculation for quadrupole intensities would require an input like
+<code>
+label1
+{hf
+ start,atden}
+{ccsd(t);expec,qm}
+{xsurf,info=1
+ intensity,ndimquad=3 }
+</code>
 ==== Restart capabilities ====