diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index 93ebdb1143..fac221e926 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -825,7 +825,7 @@ colleagues, or to generate pre-rendered animations.")
 (define-public python-pyscf
   (package
     (name "python-pyscf")
-    (version "2.9.0")
+    (version "2.12.1")
     (source
      (origin
        (method git-fetch)
@@ -834,14 +834,10 @@ colleagues, or to generate pre-rendered animations.")
               (commit (string-append "v" version))))
        (file-name (git-file-name name version))
        (sha256
-        (base32 "1lj48c749aqf9zd5xbshjsfr0y972r2nsm8lf3760jbfadg9jdsi"))))
+        (base32 "00q5c0r5yzp05m65679164s7jzm9678b63msm8g7953vh8v9g25y"))))
     (build-system pyproject-build-system)
     (arguments
      (list
-      #:modules
-      '((guix build pyproject-build-system)
-        (guix build utils)
-        (ice-9 textual-ports))
       ;; Some tests take a very long time and libxc support is not enabled.
       #:tests? #f
       #:phases
@@ -867,16 +863,8 @@ colleagues, or to generate pre-rendered animations.")
                          "-DBUILD_XCFUN=OFF"
                          "-DBUILD_LIBCINT=OFF"))))))))
     (native-inputs
-     (list
-      cmake-minimal
-      ;; HACK: Add gcc, make tune work.
-      ;; build-system-with-tuning-compiler on guix/transformations.scm
-      ;; want to find compiler on the build-inputs, but gcc is on the
-      ;; python-build-system's host-inputs, so when tune it , will report:
-      ;; "failed to determine which compiler is used"
-      (canonical-package gcc)
-      python-setuptools
-      python-wheel))
+     (list cmake-minimal
+           python-setuptools))
     (inputs
      (list
       ;; Use qcint when tuning for x86_64.